Structure of Free Molecules in the Gas Phase | 200 | v93

ABSTRACT

Formula Structure Bond distances in Å and angles in degrees Method AgBr Ag-Br (re) 2.3931 MW AgCl Ag-Cl (re) 2.2808 MW AgF Ag-F (re) 1.9832 MW AgH Ag-H (re) 1.617 UV AgI Ag-I (re) 2.5446 MW AgLi Ag-Li 2.41 UV AgO Ag-O (re) 2.0030 UV AgOH bent Ag-O 2.016 O-H 0.952 ∠HOAg 108.3 (ass.) MW AlBr Al-Br (re) 2.295 UV AlBr3 D3h Al-Br 2.221 ED AlCa Al-Ca 3.148 UV AlCl Al-Cl (re) 2.1301 MW AlCl3 D3h Al-Cl 2.063 ED AlCo Al-Co 2.283 UV AlCu Al-Cu 2.339 UV AlF Al-F (re) 1.6544 MW AlF3 D3h Al-F 1.633 ED AlH Al-H (re) 1.6482 UV AlI Al-I (re) 2.5371 MW AlI3 D3h Al-I 2.461 ED AlK Al-K 3.88 UV AlMn Al-Mn 2.638 UV AlNi Al-Ni 2.321 UV AlO Al-O (re) 1.6176 UV AlS Al-S (re) 2.029 UV AlV Al-V 2.620 UV AlZn Al-Zn 2.696 UV Al2 Al-Al (re) 2.701 UV Al2Br6

BraBra Al-Bra ∠BrbAlBrb

2.234 91.6

Al-Brb ∠BraAlBra

2.433 122

D2h Al2Cl6 See Al2Br6

D2h Al-Cla 2.061 Al-Clb 2.250 ED ∠ClbAlClb 90.0 ∠ClaAlCla 122

AsBr3 C3v As-Br 2.324 ∠BrAsBr 99.6 ED AsCl3 C3v As-Cl 2.165 ∠ClAsCl 98.6 ED, MW AsF3 C3v As-F 1.710 ∠FAsF 95.9 ED, MW AsF5

Fb Fb

Fb Fa As-Fa 1.711 As-Fb 1.656 ED

D3h AsH As-H (re) 1.5232 UV AsH3 C3v As-H (re) 1.511 ∠HAsH (θe) 92.1 MW, IR AsI3 C3v As-I 2.557 ∠IAsI 100.2 ED AsN As-N (re) 1.6184 UV AsO As-O (re) 1.6236 UV AsP As-P (re) 1.99954 MW As2 As-As (re) 2.1026 UV AuH Au-H (re) 1.5237 UV Au2 Au-Au (re) 2.4719 UV BBr B-Br (re) 1.888 UV BBr3 D3h B-Br 1.893 ED BCl B-Cl (re) 1.7153 UV BClF2 C2v B-Cl (rs) 1.728 B-F 1.315 ∠FBF 118.1 MW

BCl3 D3h B-Cl 1.742 ED BF B-F (re) 1.2626 UV BF2H B-H 1.189 B-F 1.311 ∠FBF 118.3 MW BF2OH FaFbBOH B-Fa (re) 1.3229 B-Fb (re) 1.3129 B-O (re) 1.3448 MW

planar ∠FBF (θe) 118.36 ∠FaBO (θe) 122.25 ∠BOH (θe) 113.14 Fa cis to OH O-H (re) 0.9574

BF3 D3h B-F 1.313 ED, IR BH B-H (re) 1.2325 UV BH2NH2 planar B-N 1.391 B-H 1.195 N-H 1.004 MW

∠HBH 122.2 ∠HNH 114.2 BH3 planar B-H 1.1900 IR BH3PH3 staggered form B-P 1.937 B-H 1.212 P-H 1.399 MW

∠PBH 103.6 ∠BPH 116.9 ∠HBH 114.6 ∠HPH 101.3

BI3 D3h B-I 2.118 ED BN B-N (re) 1.281 UV BO B-O (re) 1.2045 EPR BO2 linear B-O 1.265 UV BS B-S 1.6091 UV B2 B-B (re) 1.590 UV B2H6

HaHbHa

BB HaHbHa B-Ha 1.19 B-Hb 1.33 B···B 1.77 IR, ED

∠HaBHa 122 ∠HbBHb 97

B3H3O3 B-O 1.376 ∠BOB 120 ∠OBO 120 ED B3H6N3 C2 B-N 1.435 B-H 1.26 N-H 1.05 ED

∠BNB 121 ∠NBN 118 BaBr Ba-Br (re) 2.8445 UV BaBr2 Ba-Br 2.912 ∠BrBaBr 137.0 ED BaCl Ba-Cl (re) 2.6828 UV BaF Ba-F (re) 2.163 UV BaH Ba-H (re) 2.2318 UV BaI Ba-I (re) 3.0848 UV BaI2 Ba-I 3.150 ∠IBaI 137.6 ED BaO Ba-O (re) 1.9397 MW BaOH linear Ba-O 2.200 O-H 0.927 UV BaS Ba-S (re) 2.5074 MBE BeCl2 linear Be-Cl (re) 1.791 ED,IR BeF Be-F (re) 1.3609 UV BeF2 linear Be-F (re) 1.3730 IR BeH Be-H (re) 1.3431 UV BeH2 linear Be-H(re) 1.3264 IR BeO Be-O (re) 1.3308 UV BeS Be-S (re) 1.7415 UV BiBr Bi-Br (re) 2.6095 MW BiBr3 C3v Bi-Br 2.577 ∠BrBiBr 98.6 ED BiCl Bi-Cl (re) 2.4716 MW BiCl3 C3v Bi-Cl 2.424 ∠ClBiCl 97.5 ED BiF Bi-F (re) 2.0516 MW BiF3 C3v Bi-F 1.987 ∠FBiF 96.1 ED BiH Bi-H (re) 1.805 UV BiI Bi-I (re) 2.8005 MW BiI3 C3v Bi-I 2.807 ∠IBiI 99.5 ED BiO Bi-O (re) 1.934 UV BiP Bi-P (re) 2.29345 IR Bi2 Bi-Bi (re) 2.6596 UV BrCl Br-Cl (re) 2.1361 MW BrF Br-F (re) 1.7590 MW BrF3

FaBrFa Br-Fa Br-Fb

1.810 1.721

∠FaxBrFeq 85.1 ∠FaBrFb 86.2 MW

BrF5 C4v Br-F (av.) 1.753 (Br-Feq) –

(Br-Fax) 0.069 ∠FaxBrFeq 85.1 ED, MW

BrN3 BrNaNbNc Na-Nb 1.113 (ass.) Nb-Nc 1.247 Na-Br 1.899 ED planar ∠NNN 170.7 ∠BrNN 109.7

BrO Br-O (re) 1.7172 MW BrO2 C2v Br-O (re) 1.644 ∠OBrO (θe) 114.3 MW Br2 Br-Br (re) 2.2811 R CaBr2 linear Ca-Br 2.62 ED CaCl Ca-Cl (re) 2.43676 UV CaCl2 linear Ca-Cl 2.483 ED CaF Ca-F (re) 1.967 UV CaH Ca-H (re) 2.002 UV CaI Ca-I (re) 2.8286 UV CaI2 linear Ca-I 2.840 ED CaO Ca-O (re) 1.8221 UV CaOH linear Ca-O 1.985 O-H 0.921 UV CaS Ca-S (re) 2.3178 UV CdH Cd-H (re) 1.781 EPR CdH2 linear Cd-H 1.6792 IR CdBr2 linear Cd-Br 2.394 ED CdCl2 linear Cd-Cl 2.284 ED CdI2 linear Cd-I 2.582 ED CeF4 Td Ce-F 2.036 ED CeI3 quasiplanar Ce-I 2.948 ED ClBS linear B-Cl 1.681 B-S 1.606 MW ClF Cl-F (re) 1.6283 MW ClF3

FaClFa Cl-Fa 1.698 Cl-Fb 1.598 ∠FaClFb 87.5 MW

ClN3 ClNaNbNc Na-Nb 1.253 Nb-Nc 1.113 Na-Cl 1.746 MW planar ∠NNN 171.0 ∠ClNN 108.7

ClO Cl-O (re) 1.5696 MW, UV ClO2 C2v Cl-O 1.470 ∠OClO 117.38 MW Cl2 Cl-Cl (re) 1.9878 UV Cl2O C2v Cl-O 1.6959 ∠ClOCl 110.89 MW CoBr2 linear Co-Br 2.241 ED CoCl2 linear Co-Cl 2.113 ED CoF2 linear Co-F 1.754 [Co-F (re)] 1.738 ED CoF3 D3h Co-F 1.732 ED CoH Co-H (re) 1.542 UV CrF2 linear Cr-F 1.795 ED CrF3 D3h Cr-F 1.732 ED CrF4 Td Cr-F 1.706 ED CrH Cr-H (re) 1.656 UV CrO Cr-O (re) 1.615 UV CsBr Cs-Br (re) 3.0723 MW CsCl Cs-Cl (re) 2.9063 MW CsF Cs-F (re) 2.3454 MW CsH Cs-H (re) 2.4938 UV CsI Cs-I (re) 3.3152 MW CsO Cs-O (re) 2.3007 MW CsOH linear; large amplitude

bending mode Cs-O (re) 2.395 O-H (re) 0.97 MW

Cs2 Cs-Cs (re) 4.47 UV CuBr Cu-Br (re) 2.1734 MW CuCl Cu-Cl (re) 2.0512 MW CuF Cu-F (re) 1.7449 MW CuF2 linear Cu-F 1.713 ED CuH Cu-H (re) 1.4626 UV CuI Cu-I (re) 2.3383 MW CuLi Cu-Li 2.26 UV

CuOH bent Cu-O (rs) 1.769 O-H 0.952 ∠HOCu 110.24 (θs) MW CuS Cu-S 2.051 UV Cu2 Cu-Cu (re) 2.2197 UV DyBr3 quasiplanar Dy-Br 2.609 ED DyCl3 quasiplanar Dy-Cl 2.461 ED FN3 FNaNbNc Na-Nb 1.253 Nb-Nc 1.132 Na-F 1.439 MW

planar ∠NNN 170.3 ∠FNN 103.8 F2 F-F (re) 1.4119 R FeBr2 linear Fe-Br 2.294 ED FeCl2 linear Fe-Cl 2.132 UV,ED FeF2 linear Fe-F 1.769 [Fe-F (re)] 1.755 ED FeF3 D3h Fe-F 1.763 ED FeH Fe-H 1.620 IR FeO Fe-O 1.444 UV FeS Fe-S 2.017 MW GaBr Ga-Br (re) 2.3525 MW GaBr3 D3h Ga-Br 2.249 ED GaCl Ga-Cl (re) 2.2017 MW GaCl3 D3h Ga-Cl 2.110 ED GaF Ga-F (re) 1.7744 MW GaF3 D3h Ga-F 1.725 ED GaH Ga-H (re) 1.663 UV GaI Ga-I (re) 2.5747 MW GaI3 D3h Ga-I 2.458 ED GaO Ga-O 1.744 UV Ga2Br6 See Al2Br6 Ga-Bra 2.250 Ga-Brb 2.453 ED

D2h ∠BraGaBra 92.7 ∠BrbGaBrb 123 Ga2Cl6 See Al2Br6 Ga-Cla 2.116 Ga-Clb 2.305 ED

D2h ∠ClaGaCla 90 ∠ClbGaClb 124.5 GdBr3 C3v Gd-Br 2.641 ED GdCl3 C3v Gd-Cl 2.488 ED GdF3 C3v Gd-F 2.053 ED GdI3 C3v Gd-I 2.840 ∠IGdI 108 ED GeBrH3 C3v Ge-H 1.526 Ge-Br 2.299 ∠HGeH 106.2 MW, IR GeBr2 Ge-Br (re) 2.359 ∠BrGeBr 101.0 ED GeBr4 Td Ge-Br 2.272 ED GeClH3 C3v Ge-H 1.537 Ge-Cl 2.150 ∠HGeH 111.0 IR, MW GeCl2 Ge-Cl (re) 2.186 ∠ClGeCl 100.3 ED GeCl4 Td Ge-Cl 2.113 ED GeFH3 C3v Ge-H 1.522 Ge-F 1.732 ∠HGeH 113.0 MW, IR GeF2 Ge-F (re) 1.7321 ∠FGeF (θe) 97.15 MW GeH Ge-H (re) 1.5880 UV GeHI Ge-I 2.525 Ge-H 1.593 ∠HGeI 93.5 UV GeH4 Td Ge-H 1.5251 IR, R GeI2 Ge-I 2.540 ∠IGeI 102.1 ED GeI4 Td Ge-I 2.515 ED GeO Ge-O (re) 1.6246 MW GeS Ge-S (re) 2.0121 MW GeSe Ge-Se (re) 2.1346 MW GeTe Ge-Te (re) 2.3402 MW Ge2H6 Ge-Ge 2.403 Ge-H 1.541 ED

∠HGeH 106.4 ∠GeGeH 112.5 HBr H-Br (re) 1.4145 MW HCl H-Cl (re) 1.2746 MW HClO ClOH (bent) Cl-O 1.690 O-H 0.975 ∠HOCl 102.5 MW, IR HClO4

Oa OaOa

Ob H Cl-Oa

∠OaClOa 1.407 114.3

Cl-Ob ∠OaClOb

1.639 104.1

HF H-F (re) 0.9169 MW HFO FOH (bent) F-O 1.442 O-H 0.96 ∠HOF 97.2 MW HI H-I (re) 1.6090 MW HIO IOH (bent) I-O 1.9941 O-H 0.967 ∠HOI 103.9 MW HNO bent N-O 1.212 N-H 1.063 ∠HNO 108.6 UV HNO2 s-trans

conformer s-cis conformer

Ob-H 0.958 Ob-H 0.98 N-Ob 1.432 N-Ob 1.39 N-Oa 1.170 N-Oa 1.19 ∠OaNOb 110.7 ∠OaNOb 114 ∠NObH 102.1 ∠NObH 104

HNO3

planar

N-Oa Oc-H ∠OcNOa

1.20 0.96 113.9

N-Ob ∠OcNOb

1.21 115.9

N-Oc ∠HOcN

1.41 102.2

HNSO planar cis N-S 1.512 S-O 1.451 N-H 1.029 MW ∠NSO 120.4 ∠HNS 115.8

HN3 HNaNbNc Na-Nb 1.245 Nb-Nc 1.134 Na-H 1.015 MW planar ∠NNN 171.8 ∠HNN 109.2

HPO P-O 1.4843 P-H1.473 ∠HPO 104.57 MW H2 H-H(re) 0.74144 UV H2O C2v O-H(re) 0.9575 ∠HOH (θe) 104.51 MW, IR H2O2 C2 O-O 1.475 ∠OOH 94.8 dihedral angle 119.8 IR H2S C2v H-S (re) 1.3356 ∠HSH (θe) 92.12 MW, IR H2SO4

OcOd

HaOa Ob

Hb O-H ∠OaSOb ∠OaSOd dihedral angle between the HaOaS and OaSOb planes

0.97 101.3 106.4 90.9

S-Oa ∠OcSOd ∠HaOaS dihedral angle between the HaSOb and OcSOd planes

1.574 123.3 108.5 88.4

S-Oc ∠OaSOc dihedral angle between the HaOaS and OaSOc planes

1.422 108.6 20.8

C2 H2S2 C2 S-S 2.055 S-H 1.327 ∠SSH 91.3 ED, MW

dihedral angle 90.6 HfBr4 Td Hf-Br 2.450 ED HfCl4 Td Hf-Cl 2.316 ED HfF Hf-F 1.8596 UV HfF4 Td Hf-F 1.909 ED HfI4 Td Hf-I 2.662 ED HgBr2 linear Hg-Br 2.384 ED HgCl2 linear Hg-Cl 2.252 ED HgH Hg-H (re) 1.7404 UV HgI2 linear Hg-I 2.568 ED HoCl3 Ho-Cl 2.462 ED HoF3 Ho-F 2.007 ED HoO Ho-O 1.797 UV IBr I-Br (re) 2.4691 MW ICl I-Cl (re) 2.3210 MW IF I-F (re) 1.9098 UV IF5 C4v I-F (av.) 1.860 (I-Feq) –

(I-Fax) 0.03 ∠FaxIFeq 82.1 ED, MW

IO I-O (re) 1.8676 MW I2 I-I (re) 2.6663 R InBr In-Br (re) 2.5432 MW InCl In-Cl (re) 2.4012 MW InCl3 In-Cl 2.291 ED InF In-F (re) 1.9854 MW InH In-H (re) 1.8376 UV

InI In-I (re) 2.7537 MW IrF6 Oh Ir-F 1.831 ED KBH4 Ha(BH3)K (C3v) B-H(BH3) 1.272 B-Ha 1.233 K-B 2.656 MW KBr K-Br (re) 2.8208 MW KCl K-Cl (re) 2.6667 MW KF K-F (re) 2.1716 MW KH K-H (re) 2.244 UV KI K-I (re) 3.0478 MW KOH linear; large amplitude

bending mode K-O 2.212 O-H 0.91 MW

K2 K-K (re) 3.9051 UV KrF2 linear Kr-F 1.89 ED LaBr La-Br (re) 2.65208 MW LaBr3 C3v La-Br 2.742 ED LaCl La-Cl (re) 2.49804 MW LaCl3 C3v La-Cl 2.589 ED LaF La-F (re) 2.02338 MW LaI La-I (re) 2.87885 MW LaO La-O (re) 1.82591 UV LiBH4 Ha(BH3)Li (C3v) B-H(H3) 1.257 B-Ha 1.218 Li-B 1.939 MW LiBr Li-Br (re) 2.1704 MW LiCl Li-Cl (re) 2.0207 MW LiF Li-F (re) 1.5639 MW LiH Li-H (re) 1.5949 MW LiI Li-I (re) 2.3919 MW LiO Li-O (re) 1.68822 UV LiOH linear Li-O (re) 1.5776 O-H (re) 0.949 MW Li2 Li-Li (re) 2.6729 UV Li2Cl2

Li ClCl

Li Li-Cl 2.23 Cl-Cl 3.61 ∠ClLiCl 108 ED

Li2O linear Li-O 1.606 UV LuBr3 C3v Lu-Br 2.557 ED LuCl3 C3v Lu-Cl 2.417 ∠ClLuCl 112 ED LuI3 C3v Lu-I 2.768 ED MgBr Mg-Br (re) 2.34742 MW MgCl Mg-Cl (re) 2.1964 UV MgCl2 linear Mg-Cl 2.179 ED MgF Mg-F (re) 1.7500 UV MgF2 linear Mg-F 1.771 ED MgH Mg-H (re) 1.7297 UV MgO Mg-O (re) 1.749 UV MgOH linear Mg-O 1.770 O-H 0.912 UV Mg2 Mg-Mg (re) 3.891 UV MnBr2 linear Mn-Br 2.344 ED MnCl2 linear Mn-Cl 2.202 ED MnF2 linear Mn-F 1.811 [Mn-F (re)] 1.797 ED MnH Mn-H (re) 1.7308 UV MnI2 linear Mn-I 2.538 ED MoCl4O C4v Mo-Cl 2.279 Mo-O 1.658 ED

∠ClMoCl 87.2 MoF4 Mo-F 1.851 ED MoF6 Oh Mo-F 1.821 ED NBr N-Br (re) 1.79 UV NCl N-Cl (re) 1.6107 UV NClH2 N-H 1.017 N-Cl 1.748 MW, IR

∠HNCl 103.7 ∠HNH 107 NCl3 N-Cl 1.759 ∠ClNCl 107.1 ED

NF N-F (re) 1.3170 UV NF2 N-F 1.3528 ∠FNF 103.18 MW NH2 N-H 1.024 ∠HNH 103.3 UV NH2NO2 N-N 1.427 N-H 1.005 MW

dihedral angle between NH2 and NNO2 planes

128.2 ∠HNH 115.2 ∠ONO 130.1

NH3 C3v N-H (re) 1.012 ∠HNH (θe) 106.7 IR NH4Cl H3N····HCl (C3v) N-Cl 3.136 MW NH N-H (re) 1.0362 LMR NH2OH bisector of HNH angle is

trans to OH bond N-O 1.453 N-H 1.02 O-H 0.962 MW

∠HNO 103.3 ∠HNH 107 ∠NOH 101.4 NO N-O (re) 1.1506 IR NOCl N-O 1.14 N-Cl 1.975 ∠ONCl 113 MW NOF N-O 1.136 N-F 1.512 ∠FNO 110.1 MW NO2 N-O 1.193 ∠ONO 134.1 MW NO2Cl C2v N-O 1.202 N-Cl 1.840 ∠ONO 130.6 MW NO2F C2v N-O 1.1798 N-F 1.467 ∠ONO 136 MW NS N-S (re) 1.4940 IR N2 N-N (re) 1.0977 UV N2H4 Ha atom is closer to the C2

axis, Hb is farther from the C2 axis

N-N ∠HNH dihedral angle of internal rotation

1.449 106.6 (ass.) 91

N-H ∠NNHa

1.021 112

∠NNHb 106 ED, MW

N2O N-N (re) 1.1284 N-O (re) 1.1841 MW, IR N2O3

Na Nb

ObOa Na-Nb Nb-Ob ∠OaNaNb

1.864 Na-Oa 1.142 MW 1.202 Nb-Oc 1.217 105.05 ∠NaNbOb 112.72 ∠NaNbOc 117.47

N2O4

O N-N 1.782 N-O 1.190 ∠ONO 135.4 ED

D2h NaBH4 Ha(BH3)Na (C3v) B-H(BH3) 1.278 B-Ha 1.238 Na-B 2.308 MW NaBr Na-Br (re) 2.5020 MW NaCl Na-Cl (re) 2.3609 MW NaF Na-F (re) 1.9260 MW NaH Na-H (re) 1.8873 UV NaI Na-I (re) 2.7115 MW NaO Na-O (re) 2.05155 UV Na2 Na-Na (re) 3.0789 UV NbCl4 Td Nb-Cl 2.279 ED NbCl5 D3h Nb-Clax 2.307 Nb-Cleq 2.276 ED NbO Nb-O (re) 1.691 UV NdI3 C3v Nd-I 2.879 ED NiBr Ni-Br 2.1963 UV NiBr2 linear Ni-Br 2.201 ED NiCl2 linear Ni-Cl 2.076 ED NiF2 linear Ni-F 1.729 [Ni-F (re)] 1.715 ED NiH Ni-H (re) 1.476 UV NiI Ni-I 2.348 UV NpF6 Oh Np-F 1.982 ED OF O-F (re) 1.3579 LMR OF2 C2v O-F (re) 1.4053 ∠FOF (θe) 103.07 MW OH O-H (re) 0.96966 UV O(SiH3)2 Si-H 1.486 Si-O 1.634 ∠SiOSi 144.1 ED O2 O-O (re) 1.2074 MW

O2F2 C2 O-O 1.217 F-O 1.575 ∠OOF 109.5 MW

dihedral angle of internal rotation

87.5

O3 C2v O-O (re) 1.2716 ∠OOO (θe) 117.47 MW OsF6 Oh Os-F 1.832 ED OsO4 Td Os-O 1.712 ED PBr3 C3v P-Br 2.220 ∠BrPBr 101.0 ED PCl P-Cl (re) 2.01461 UV PCl3 C3v P-Cl 2.039 ∠ClPCl 100.27 ED PCl5

Cla P-Cla 2.124 P-Clb 2.020 ED

D3h PF P-F (re) 1.5896 UV PF3 C3v P-F 1.570 ∠FPF 97.8 ED, MW PF5 D3h P-Feq 1.534 P-Fax 1.577 ED PH P-H (re) 1.4223 LMR PH2 P-H 1.418 ∠HPH 91.70 UV PH3 c3v P-H 1.4200 ∠HPH 93.345 MW PN N-P (re) 1.49087 MW PO O-P (re) 1.4759 UV POCl3 C3v P-O 1.449 P-Cl 1.993 ∠ClPCl 103.3 ED POF3 C3v P-O 1.436 P-F 1.524 ∠FPF 101.3 ED, MW P2 P-P (re) 1.8931 UV P2F4 trans conformer P-F 1.587 P-P 2.281 ∠FPF 99.1 P2F4

∠PPF 95.4 P4 Td P-P 2.21 ED P4O6 Td P-O 1.638 ∠POP 126.4 ED PbBr2 bent Pb-Br (re) 2.598 ED PbCl2 bent Pb-Cl (re) 2.444 ED PbCl4 Td Pb-Cl 2.369 ED PbF Pb-F (re) 2.0575 UV PbF2 bent Pb-F (re) 2.041 ED PbH Pb-H (re) 1.839 UV PbI2 bent Pb-I (re) 2.807 ED PbO Pb-O (re) 1.9218 MW PbS Pb-S (re) 2.2869 MW PbSe Pb-Se (re) 2.4022 MW PbTe Pb-Te (re) 2.5950 MW PrCl3 C3v Pr-Cl 2.554 ED PrF3 C3v Pr-F 2.091 ED PrI3 C3v Pr-I 2.901 ∠IPrI 113 ED PtC Pt-C (re) 1.6767 UV PtH Pt-H (re) 1.52852 UV PtN Pt-N (re) 1.682 MW PtO Pt-O (re) 1.7273 UV PtS Pt-S (re) 2.03983 MW PtSi Pt-Si (re) 2.0612 MW PuF6 Oh Pu-F 1.972 ED RbBr Rb-Br (re) 2.9447 MW RbCl Rb-Cl (re) 2.7869 MW RbF Rb-F (re) 2.2703 MW RbH Rb-H (re) 2.367 UV RbI Rb-I (re) 3.1768 MW RbO Rb-O (re) 2.25420 UV RbOH linear; large amplitude

bending mode Rb-O 2.301 O-H 0.957 MW

ReClO3 C3v Re-O 1.702 Re-Cl 2.229 ∠ClReO 109.4 MW

ReClO4 C4v Re-O 1.663 Re-Cl 2.270 ∠ClReO 105.5 ED ReCl5 D3h Re-Cleq 2.238 Re-Clax 2.263 ED ReF6 Oh Re-F 1.832 ED ReF7 pseudorotation Re-F 1.835 ED RhB Rh-B 1.691 UV RhC Rh-C 1.614 UV RhS Rh-S 2.059 UV RuO4 Td Ru-O 1.706 ED SCl2 C2v S-Cl 2.006 ∠ClSCl 103.0 ED SF S-F (re) 1.6006 MW SF2 S-F 1.5921 ∠FSF 98.20 MW SF6 Oh S-F 1.561 ED SH S-H (re) 1.34066 UV SO S-O (re) 1.4811 MW SOCl2 S-O 1.44 S-Cl 2.072 MW

∠ClSCl 97.2 ∠OSCl 108.0 SOF2 S-O 1.420 S-F 1.583 ED

∠FSF 92.2 ∠OSF 106.2 SOF4

C2v

S-O 1.403 S-Fa 1.575 S-Fb 1.552 ED ∠OSFa 90.7 ∠OSFb 124.9 ∠FaSFb 89.6 ∠FbSFb 110.2

SO2 S-O (re) 1.4308 ∠OSO (θe) 119.329 MW SO2Cl2 C2v S-Cl 2.011 S-O 1.404 ED

∠ClSCl 100.0 ∠OSO 123.5 SO2F2 C2v S-F 1.530 S-O 1.397 ED

∠FSF 97 ∠OSO 123 SO3 D3h S-O 1.4198 IR S(SiH3)2 Si-S 2.136 Si-H 1.494 ∠SiSSi 97.4 ED S2 S-S (re) 1.8892 R S2Br2 C2 S-Br 2.24 S-S 1.98 ∠SSBr 105 ED

dihedral angle of internal rotation

83.5

S2Cl2 C2 S-Cl 2.057 S-S 1.931 ∠SSCl 108.2 ED dihedral angle of internal rotation

84.1

S2O2 planar cis form S-S 2.025 S-O 1.458 ∠OSS 112.8 MW S8

S S-S 2.07 ∠SSS 105 (D4d) ED

SbBr3 C3v Sb-Br 2.490 ∠BrSbBr 98.2 ED SbCl3 C3v Sb-Cl 2.334 ∠ClSbCl 97.1 ED SbCl5 D3h Sb-Cleq 2.277 Sb-Clax 2.338 ED SbF Sb-F (re) 1.918 UV SbF3 C3v Sb-F 1.880 ∠FSbF 94.9 ED SbH Sb-H 1.723 UV SbH3 C3v Sb-H 1.704 ∠HSbH 91.6 MW SbI3 C3v Sb-I 2.721 ∠ISbI 99.0 ED SbO Sb-O (re) 1.826 UV SbP Sb-P (re) 2.20544 MW ScCl3 D3h Sc-Cl 2.291 ED ScF Sc-F (re) 1.788 UV ScF3 D3h Sc-F 1.847 ED SeF Se-F 1.742 MW SeF6 Oh Se-F 1.69 ED SeH Se-H (re) 1.48 UV SeO Se-O (re) 1.6393 MW

SeOF2 Se-O 1.576 Se-F 1.730 MW

∠OSeF 104.82 ∠FSeF 92.22 SeO2 Se-O (re) 1.6076 ∠OSeO (θe) 113.83 MW SeO3 D3h Se-O 1.69 ED Se2 Se-Se (re) 2.1660 UV Se6 six-membered ring with

chair conformation Se-Se 2.34 ∠SeSeSe 102 ED

SiBrF3 C3v Si-F 1.559 Si-Br 2.156 ∠FSiBr 108.5 MW SiBrH3 C3v Si-Br 2.210 Si-H 1.486 ∠HSiBr 107.8 MW SiCl Si-Cl (re) 2.058 UV SiClH3 C3v Si-Cl 2.049 Si-H 1.486 ∠HSiCl 107.9 MW SiCl4 T4 Si-Cl 2.019 ED SiF Si-F 1.6008 UV SiFH3 C3v Si-F 1.593 Si-H 1.486 ∠HSiH 110.63 MW, IR SiF2 Si-F (re) 1.590 ∠FSiF (θe) 100.8 MW SiF3H C3v Si-H ((re) 1.4468 Si-F (re) 1.5624 ∠HSiF (θe) 110.64 MW SiF4 Td Si-F 1.553 ED SiH Si-H (re) 1.5201 UV SiH3I C3v Si-I 2.437 Si-H 1.486 ∠HSH 107.8 MW SiH4 Td Si-H 1.4798 IR SiN Si-N (re) 1.572 UV SiO Si-O (re) 1.5097 MW SiS Si-S (re) 1.9293 MW SiSe Si-Se (re) 2.0583 MW Si2 Si-Si (re) 2.246 UV Si2Cl6 Si-Si 2.32 Si-Cl 2.009 ∠ClSiCl 109.7 ED Si2F6 Si-Si 2.317 Si-F 1.564 ∠FSiF 108.6 ED Si2H6 Si-Si 2.331 Si-H 1.492 ED

∠SiSiH 110.3 ∠HSiH 108.6 SnBr2 Sn-Br (re) 2.501 ∠BrSnBr 100.0 ED SnCl Sn-Cl (re) 2.361 UV SnCl2 Sn-Cl (re) 2.335 ∠ClSnCl 99.1 ED SnCl4 Td Sn-Cl 2.281 ED SnF Sn-F (re) 1.944 UV SnH Sn-H (re) 1.7815 UV SnH4 Td Sn-H 1.711 R, IR SnI2 Sn-I (re) 2.688 ED SnO Sn-O (re) 1.8325 MW,UV SnS Sn-S (re) 2.2090 MW SnSe Sn-Se (re) 2.3256 MW SnTe Sn-Te (re) 2.5228 MW SrBr Sr-Br (re) 2.7352 UV SrBr2 quasilinear Sr-Br 2.783 ED SrCl2 Sr-Cl 2.630 ∠ClSrCl 155 ED SrF Sr-F (re) 2.0754 UV SrH Sr-H (re) 2.1456 UV SrI Sr-I (re) 2.9436 UV SrI2 linear Sr-I 3.01 ED SrO Sr-O (re) 1.9198 MW SrOH Sr-O 2.111 O-H 0.922 UV SrS Sr-S (re) 2.4405 UV TaBr5 D3h Ta-Breq 2.412 Ta-Brax 2.473 ED TaCl5 D3h Ta-Cleq 2.268 Ta-Clax 2.315 ED TaO Ta-O (re) 1.6875 UV TbCl3 C3v Tb-Cl 2.476 ED TeF6 Oh Te-F 1.815 ED TeH Te-H 1.74 UV TeO Te-O (re) 1.825 UV Te2 Te-Te (re) 2.5574 UV ThCl4 Td Th-Cl 2.567 ED

ThF4 Td Th-F 2.124 ED ThO Th-O (re) 1.84032 UV TiBr4 Td Ti-Br 2.339 ED TiCl3 D3h Ti-Cl 2.208 ED TiCl4 Td Ti-Cl 2.170 ED TiF Ti-F 1.8342 MW TiF4 Td Ti-F 1.756 ED TiI3 D3h Ti-I 2.568 ED TiI4 Td Ti-I 2.546 ED TiO Ti-O (re) 1.620 UV TiS Ti-S (re) 2.0825 UV TlBr Tl-Br (re) 2.6182 MW TlCl Tl-Cl (re) 2.4848 MW TlF Tl-F (re) 2.0844 MW TlH Tl-H (re) 1.870 UV TlI Tl-I (re) 2.8137 MW UCl4 Td U-Cl 2.506 ED UCl6 Oh U-F 2.46 ED UF4 Td U-F 2.059 ED UF6 Oh U-F 2.000 ED UI3 C3v U-I 2.88 ED VCl3O C3v V-O 1.570 V-Cl 2.142 ∠ClVCl 111.3 ED, MW VBr4 Td (Jahn-Teller effect) V-Br 2.276 ED VCl4 Td (Jahn-Teller effect) V-Cl 2.138 ED VF3 D3h V-F 1.751 ED VF5 V-Feq 1.709 V-Fax 1.736 ED VMo V-Mo 1.876 UV VO V-O (re) 1.5893 UV WClF5

Fb Fb

W Fb

Cl W-F (av.) 1.836 W-Cl 2.251 ∠FaWFb 88.7 MW

WCl5 D3h W-Cleq 2.243 W-Clax 2.293 ED WCl6 Oh W-Cl 2.290 ED WF4O C4v W-O 1.666 W-F 1.847 ∠FWF 86.2 ED WF6 Oh W-F 1.833 ED XeF2 linear Xe-F 1.977 IR XeF4 D4h Xe-F 1.94 ED XeF6 Oh Xe-F 1.890 ED XeO4 Td Xe-O 1.736 ED YCl Y-Cl 2.385 UV YCl3 Y-Cl 2.437 ED YF Y-F (re) 1.9257 UV YI3 Y-I 2.817 ED YO Y-O (re) 1.790 UV YbBr Yb-Br (re) 2.6454 UV YbH Yb-H (re) 2.0526 UV ZnBr2 linear Zn-Br 2.204 ED ZnCl2 linear Zn-Cl 2.072 ED ZnF Zn-F (re) 1.7677 MW ZnF2 linear Zn-F 1.742 [Zn-F (re)] 1.729 ED ZnH Zn-H (re) 1.5949 UV ZnI2 linear Zn-I 2.401 ED ZrBr4 Td Zr-Br 2.465 ED ZrCl4 Td Zr-Cl 2.328 ED ZrF4 Td Zr-F 1.902 ED ZrI4 Td Zr-I 2.660 ED ZrO Zr-O (re) 1.7116 UV

Compound Structure Bond distances in  and angles in degrees Method

Acetaldehyde

O CbH3 Ca

Ca-O 1.210 Ca-Cb 1.515 ED, MW Ca-H 1.128 Cb-H 1.107 ∠CbCaO 124.1 ∠CbCaH 115.3 ∠HCbH 109.8

Acetamide CH3CONH2 C-O 1.220 C-N 1.380 ED C-C 1.519 N-H 1.022 C-H 1.124

∠CCN 115.1 ∠NCO 122.0 Acetic acid

C-C 1.520 C-Oa 1.214 C-Ob 1.364 ED C-H 1.10 ∠CCOa 126.6 ∠CCOb 110.6

Acetone (CH3)2CO C-C 1.520 C-O 1.213 C-H 1.103 ED, MW Symmetry axis of each CH3 is tilted 2° from the C-C bond

∠CCC 116.0 ∠HCH 108.5

Acetonitrile CH3CN (C3v) C-N 1.159 C-C 1.468 C-H 1.107 ED, MW ∠CCH 109.7

Acetonitrile-N-oxide CH3CNO (C3v) C-C 1.442 C-N 1.169 N-O 1.217 MW Acetyl chloride CH3COCl C-C 1.506 C-O 1.187 C-H 1.105 ED, MW C-Cl 1.798 ∠HCH 108.6 ∠OCCl 121.2

∠CCCl 111.6 Acetylene HC≡CH C-C (re) 1.203 C-H (re) 1.060 IR Acrolein

CbCa H

H OCc

(planar s-trans form)

Ca-Cb 1.345 Cb-Cc 1.484 Cc-O 1.217 ED, MW Ca-H 1.10 Cc-H 1.13 ∠HCcCb 114 ∠CaCbCc 120.3 ∠CbCcO 123.3 Other CCH

(av.) 122

Acrylonitrile Ca-Cb 1.343 Cb-Cc 1.438 Cc-N 1.167 ED, MW Ca-H 1.114 ∠CbCcN 178 ∠CaCbCc 121.7 ∠HCC 120

Allene CH2=C=CH2 C-C 1.3084 C-H 1.087 ∠HCH 118.2 IR Aniline C6H5NH2 C-C 1.392 C-N 1.431 N-H 0.998 MW

∠HNH 113.9 dihedral angle between NH2 plane and NC bond

140.6

Azetidine

NHCH2

CH2CH2 C-N 1.482 C-C 1.553 ED C-H 1.107 N-H 1.03 ∠CCC 86.9 ∠CCN 85.8 ∠CNC 92.2 dihedral angle between CCC and CNC planes

Benzamide C6H5-CaONH2 C-C (ring) 1.401 C (ring)—Ca 1.511 Ca-O 1.225 ED C-H 1.112 C-N 1.380 ∠CCN 117.8 ∠CCC (ring) 120(ass.) ∠CCO 121.2

Benzene C6H6 C-C 1.399 C-H 1.101 ED, IR p-Benzoquinone Ca-O 1.225 Ca-Cb 1.481 Cb-Cb 1.344 ED

∠CbCaCb 118.1

Bicyclo[1.1.0]butane

HcHc Ha

CbCb

HbCa

Ca Hb

Ha Ca-Ca 1.497 Ca-Cb 1.498 Ca-Ha 1.071 MW Cb-Hb 1.093 Cb-Hc 1.093 ∠HbCbHc 115.6 ∠CbCaHa 130.4 ∠CaCaHa 128.4 ∠CaCbCa 60.0 dihedral angle between the two CaCaCb planes

121.7

Bicyclo[2.2.1]heptane See preceeding structure Ca-Cb 1.54 Cb-Cb 1.56 Ca-Cc 1.56 ED C7H12 C-C (av.) 1.549 ∠CaCcCa 93.1

dihedral angle between the two CaCbCbCa planes

113.1

Bicyclo[2.2.0]hexa-2,5diene

CbH

H Ca

Ca H

HCb HCb

Cb-Cb 1.345 Ca-Ca 1.574 Ca-Cb 1.524 ED dihedral angle between the two CaCbCbCa planes

117.3

Bicyclo[2.2.2]octane HCa(CbH2CbH2)3CaH Ca-Cb 1.54 Cb-Cb 1.55 C-C (av.) 1.542 ED large-amplitude torsional motion about D3h symmetry axis

∠CaCbCb 109.7

Bicyclo[1.1.1]pentane C5H8 C-C 1.557 ∠CCC 74.2 ED Bicyclo[2.1.0]pentane

CcH2 Ca H

Cb H2

CaHCbH2 Ca-Ca 1.536 Cb-Cb 1.565 Ca-Cc 1.507 MW Ca-Cb 1.528 dihedral angle

between the CaCaCbCb and CaCaCc planes

112.7

Biphenyl C-C (intraring)

1.396 C-C (interring)

1.49 ED

torsional dihedral angle between the two rings

≈40

4,4´-Bipyridyl C-C (interring)

1.465 C-C (intraring)

1.375 C-N (intraring)

1.375 ED

torsional dihedral angle between the two rings

≈37

Bis(cyclopentadienyl) beryllium

(C5H5)2Be (C5v) Be-(cyclopentadienyl plane)

1.470, 1.92

C-C 1.423 ED

Bis(cyclopentadienyl) iron (C5H5)2Fe (D5h) Fe-C 2.064 C-C 1.440 C-H 1.104 ED Bis(cyclopentadienyl) lead (C5H5)2Pb (D5h) Pb-C 2.79 C-C 1.430 ED dihedral angle

between the two C5H5 planes

40~50 (The two rings are not parallel)

Bis(cyclopentadienyl) manganese

(C5H5)2Mn (D5h) Mn-C 2.383 C-C 1.429 ED

Bis(cyclopentadienyl) nickel

(C5H5)2Ni (D5h) Ni-C 2.196 C-C 1.430 ED

Bis(cyclopentadienyl) ruthenium

(C5H5)2Ru (D5h) Ru-C 2.196 C-C 1.439 ED

Bis(cyclopentadienyl) tin (C5H5)2Sn (D5h) Sn-C 2.71 C-C 1.431 C-H 1.14 ED Borane carbonyl BH3CO (C3v) C-O 1.131 B-C 1.540 B-H 1.194 MW

∠BCO 180 ∠HBH 113.9

Bromobenzene

Cd H

CcH

CbH

HCc

HCb

Br Ca-Cb 1.42 Cb-Cc 1.375 Cc-Cd 1.401 MW C-Br 1.85 C-H 1.072 ∠CbCaCb 117.4

Bromochloroacetylene ClC≡CBr C-Cl 1.636 C-Br 1.784 C-C 1.206 ED Bromoiodoacetylene IC≡CBr C-I 1.972 C-Br 1.795 C-C 1.206 ED Bromomethane CH3Br C-Br (re) 1.933 C-H (re) 1.086 ∠HCH (θe) 111.2 MW, IR Bromomethyl CH2Br (planar) C-Br 1.848 C-H 1.084 ∠HCH (ass.) 124.5 MW Bromomethylene CHBr (bent) C-Br 1.857 C-H 1.110 ∠HCH 101.0 UV Bromomethylmercury CH3HgBr (C3v) C-Hg 2.07 Hg-Br 2.406 MW 1,3-Butadiene

CaH2

CbH CbH

CaH2

(C2h)

Ca-Cb 1.349 Cb-Cb 1.467 C-H (av.) 1.108 ED ∠CCC 124.4 ∠CbCaH 120.9

1,3-Butadiyne HCa≡CbCb≡CaH (linear)

Ca-Cb 1.218 Cb-Cb 1.384 C-H 1.09 ED

Butane CH3CH2CH2CH3 C-C 1.531 C-H 1.117 ∠CCC 113.8 ED ∠CCH 111.0 dihedral angle

for the gauche conformer

2,3-Butanedione CH3COCOCH3 C-O 1.215 C-C (av.) 1.524 C-H 1.108 ED trans conformer ∠CCC 116.2 ∠CCO 119.5 2-Butanone

C-C (av.) 1.518 Cc-O 1.219 C-H (av.) 1.102 ED

trans conformer ∠CaCbCc 113.5 ∠CbCcO 121.9 ∠CdCcO 121.9 1,2,3-Butatriene H2Ca=Cb=Cb=CaH2 (D2h) Ca-Cb 1.32 Cb-Cb 1.28 C-H 1.08 ED cis-2-Butene CaH3CbH=CbHCaH3 Ca-Cb 1.506 Cb-Cb 1.346 ∠CaCbCb 125.4 ED trans-2-Butene CaH3CbH=CbHCaH3 Ca-Cb 1.508 Cb-Cb 1.347 ∠CaCbCb 123.8 ED 1-Buten-3-yne

Hc CbCa

Ha Ca-Cb 1.344 Cb-Cc 1.434 Cc-Cd 1.215 ED, MW Ca-Ha 1.11 Cd-Hd 1.09 ∠CaCbCc 123.1 ∠CbCcCd 178 ∠HaCaCb 119 ∠HbCaCb 122 ∠HcCbCa 122 ∠CcCdHd 182

tert-Butyl chloride (CH3)3CCl C-C 1.528 C-Cl 1.828 C-H 1.102 ED, MW ∠CCCl 107.3 ∠CCH 110.8 ∠CCC 111.6

2-Butyne CaH3-Cb≡Cb-CaH3 Cb-Cb 1.214 Ca-Cb 1.468 C-H 1.116 ED ∠CbCaH 110.7

Carbon dimer C2 C-C (re) 1.2425 UV Carbon trimer C3 (linear) C-C 1.277 UV Carbon dioxide CO2 (linear) C-O (re) 1.1600 IR Carbon disulfide CS2 (linear) C-S (re) 1.5526 IR Carbon monobromide CBr C-Br 1.8209 UV Carbon monoselenide CSe C-Se (re) 1.67609 UV Carbon monosulfide CS C-S (re) 1.5349 MW Carbon monoxide CO C-O (re) 1.1283 MW Carbon oxyselenide OCSe (linear) C-O 1.159 C-Se 1.709 MW Carbon oxysulfide OCS (linear) C-O (re) 1.1578 C-S (re) 1.5601 MW Carbon phosphide CP C-P (re) 1.562 UV Carbon sulfide selenide SCSe (linear) C-S 1.553 C-Se 1.693 MW Carbon sulfide telluride SCTe (linear) C-S 1.557 C-Te 1.904 MW Carbon suboxide OCCCO (linear) C-C 1.289 C-O 1.163 ED

Carbonyl bromide COBr2 C-O 1.178 C-Br 1.923 ∠BrCBr 112.3 ED, MW Carbonyl chloride COCl2 C-O 1.179 C-Cl 1.742 ∠ClCCl 111.8 ED, MW Carbonyl chloride fluoride COClF C-O 1.173 C-F 1.334 C-Cl 1.725 ED, MW

∠ClCO 127.5 ∠FCCl 108.8 Carbonyl dicyanide CO(CN)2 C-O 1.209 C-C 1.466 C-N 1.153 ED, MW ∠CCC 115 ∠CCN 180 Carbonyl fluoride COF2 C-O 1.172 C-F 1.3157 ∠FCF 107.71 ED, MW Chloroacetylene HC≡CCl C-Cl 1.6368 C-C 1.2033 C-H 1.0550 MW Chlorobenzene C6H5Cl C-C 1.400 C-Cl 1.737 C-H 1.083 ED Chlorocyanoacetylene ClC≡C-CN C-Cl 1.624 C-N 1.160 C-C 1.205 ED

C-CN 1.362 Chloroethane C-C 1.528 C-Cl 1.802 C-H 1.103 ED, MW

∠CCCl 110.7 ∠HbCbHb 109.8 ∠HaCaHa 109.2 ∠CbCaHa 110.6 Ca-Ha = Cb-

Hb (ass.) 2-Chloroethanol ClCH2CH2OH C-O 1.413 C-C 1.519 C-Cl 1.801 ED

(gauche) O-H 1.033 C-H 1.093 ∠CCCl 110.7 ∠CCO 113.8 dihedral

angle of internal rotation

62.4

Chloroiodoacetylene ClC≡CI C-Cl 1.63 C-I 1.99 C-C 1.209 (ass)

Chloromethane CH3Cl C-Cl 1.785 C-H 1.090 ∠HCH 110.8 MW, IR Chloromethylidyne CCl C-Cl 1.6512 UV Chloromethylmercury CH3HgCl (C3v) C-Hg 2.06 Hg-Cl 2.282 MW trans-1-Chloropropene CH3CH=CHCl C-Cl 1.728 ∠CCCl 121.9 MW 3-Chloropropene CH2ClCH=CH2

cis conformer C-Cl 1.811 ∠CCCl 115.2 MW

skew conformer C-Cl 1.809 ∠CCCl 109.6 dihedral angle of internal rotation

122.4

Chlorotrifluoromethane CClF3 (C3v) C-Cl 1.752 C-F 1.325 ∠FCF 108.6 ED, MW Chromium carbonyl Cr (CO)6 Cr-C 1.92 C-O 1.16 ∠CrCO 180 ED Cobalt cyanide CoC≡N Co-C 1.883 C-N 1.131 MW Copper cyanide CuC≡N Cu-C 1.832 C-N 1.158 MW Cyanamide H2NaCNb Na-C 1.346 C-Nb 1.160 N-H 1.00 MW ∠HNH 114 dihedral angle

between NH2 plane and NC bond

Cyanide CN C-N (re) 1.1718 MW Cyanoacetylene HCa≡Cb-CcN Ca-Cb 1.205 Cb-Cc 1.378 C-H 1.058 MW Cc-N 1.159 Cyanocyclopropane C3H5CaN C-C (ring) 1.513 C-Ca 1.472 Ca-N 1.157 MW C-H 1.107 ∠CaCH 119.6 ∠HCH 114.6 Cyanogen N≡C-C≡N (linear) C-N 1.163 C-C 1.393 ED Cyanogen azide N≡C-N=N≡N C-N 1.312 N=N 1.252 N≡N 1.133 MW

(planar) C≡N 1.164 ∠CNN 120.2 ∠NCN 176.0 Cyanogen bromide BrCN (linear) C-N (re) 1.157 C-Br (re) 1.790 MW Cyanogen chloride ClCN (linear) C-Cl (re) 1.629 C-N (re) 1.160 MW Cyanogen fluoride FCN (linear) C-F 1.262 C-N 1.159 MW Cyanogen iodide ICN (linear) C-I 1.995 C-N 1.159 MW 1-Cyano-2-propyne HCa≡CbCcH2Cd≡N Ca-Cb 1.207

(ass.) Cb-Cc(ass.) 1.465 Cc-Cd 1.454 MW

Cd-N 1.159 (ass.)

Ca-H(ass.) 1.057 Cc-H(ass.) 1.090

∠CbCcCd 113.4 ∠HCcH 109.4 (ass.)

∠CbCcH 111.3

Cyclobutane (CH2)4 C-C 1.555 C-H 1.113 ED

dihedral angle between the two CCC planes

Cyclobutanone Ca O

CbH2

CcH2

CbH2 Ca-Cb 1.527 Cb-Cc 1.556 MW ∠CbCaCb 93.1 ∠CaCbCc 88.0

Cyclobutene Ca-Ca 1.566 Cb-Cb 1.342 Ca-Cb 1.517 MW Ca-H 1.094 Cb-H 1.083 ∠CaCbCb 94.2 ∠CbCbH 133.5 ∠HCaH 109.2 ∠CaCaH 114.5 ∠CaCaCb 85.8 dihedral

angle between CH2 plane and Ca-Ca bond

135.8

2,4,6-Cycloheptatrien-1one

(C2v)

Ca-Cb 1.45 Cb-Cc 1.36 Cc-Cd 1.46 ED Cd-Cd 1.34 Ca-O 1.23 ∠CbCaCb 122 ∠CaCbCc 133 ∠CbCcCd 126 ∠CcCdCd 130

Cyclohexane C6H12 (chair form) C-C 1.536 C-H 1.119 ∠CCC 111.3 ED Cyclohexene

half-chair form (C2)

Ca-Ca 1.334 Ca-Cb 1.50 Cb-Cc 1.52 ED Cc-Cc 1.54 ∠CaCaCb 123.4 ∠CaCbCc 112.0 ∠CbCcCc 110.9

Cyclooctatetraene

tub form (D2d)

Ca-Cb 1.476 Ca-Ca 1.340 Cb-Cb 1.340 ED C-H 1.100 ∠CbCaCa 126.1 ∠CaCbCb 126.1 dihedral angle between CaCaCaCa and CaCbCbCa planes

136.9

1,3-Cyclopentadiene

HCc

HCb

CcH

CbH CaH2 Ca-Cb 1.509 Cb-Cc 1.342 Cc-Cc 1.469 MW

∠CaCbCc 109.3 ∠CbCcCc 109.4 ∠CbCaCb 102.8

Cyclopentadienylindium C-In 2.621 C-C 1.426 (C5v) ED

Cyclopentane (CH2)5 C-C 1.546 C-H 1.114 ∠CCH 111.7 ED Cyclopentene

CaH2 Ca-Cb 1.546 Cb-Cc 1.519 Cc-Cc 1.342 ED ∠CaCbCc 103.0 ∠CbCcCc 110.0 ∠CbCaCb 104.0 dihedral angle between CbCaCb and CbCcCcCb planes

151.2

Cyclopropane (CH2)3 C-C 1.512 C-H 1.083 ∠HCH 114.0 R

Cyclopropanone

Ca O H2Cb

H2Cb Ca-Cb 1.475 Cb-Cb 1.575 Ca-O 1.191 MW C-H 1.086 ∠CaCbCb 57.7 ∠HCbH 114 dihedral angle between CH2 plane and Cb-Cb bond

Cyclopropene CbHHCb

CaH2 Ca-Cb 1.505 Cb-Cb 1.293 Ca-H 1.085 MW Cb-H 1.072 ∠CbCbH 150 ∠HCaH 114.3

Cyclopropenone

C2v

Cb Cc Ca

H H Ca-Cb (rs) C-H (rs)

1.423 1.079

Cb-Cc (rs) ∠HCbCc (θs)

1.349 144.3

Ca-O (rs) CbCaCc (θs)

1.212 56.6

Decalin C10H18 C-C (av.) 1.530 C-H (av.) 1.113 ∠CCC (av.) 111.4 ED Diazirine

C-N 1.482 N-N 1.228 C-H 1.09 MW ∠HCH 117

Diazoacetonitrile

H Ca-Cb 1.424 Ca-Na 1.165 Cb-Nb 1.280 MW Nb-Nc 1.132 C-H 1.082 ∠CaCbH 117 ∠CaCbNb 119.5

Diazomethane CH2N2 C-N 1.32 N-N 1.12 C-H 1.075 MW, IR ∠HCH 126.0

1,2-Dibromoethane CH2BrCH2Br C-C 1.506 C-Br 1.950 C-H 1.108 ED ∠CCBr 109.5 ∠CCH 110 Dibromomethane CH2Br2 C-Br 1.924 C-H 1.08 ∠HCBr 109 ED ∠BrCBr 113.2 2,2’-Dichlorobiphenyl C6H4Cl-C6H4Cl C-C (rings) 1.398 C-C (inter-

ring) 1.495 C-H 1.10 ED

C-Cl 1.732 ∠CCCl 121.4 ∠CCH 126 dihedral angle between the two rings (defined as 0 for cis conformer)

trans-1,4Dichlorocyclohexane

C6H10Cl2 C-C 1.530 C-Cl 1.810 C-H 1.102 ED ∠CCC 111.5

equatorial: ∠CCCl 108.6 ∠HCCl 111.5 axial: ∠CCCl 110.6 ∠HCCl 107.6

1,1-Dichloroethane CHCl2CH3 C-C 1.540 C-Cl 1.766 MW ∠ClCCl 112.0 ∠CCCl 111.0 1,2-Dichloroethane CH2ClCH2Cl C-C 1.531 C-Cl 1.790 C-H 1.11 ED ∠CCCl 109.0 ∠CCH 113 1,1-Dichloroethene CH2=CCl2 (C2v) C-C 1.32 (ass.) C-Cl 1.73 MW ∠ClCC 123 cis-1,2-Dichloroethene CHCl=CHCl C-C 1.354 C-Cl 1.718 ED ∠ClCC 123.8 Dichloromethane CH2Cl2 C-Cl (re) 1.765 C-H (re) 1.087 MW, IR ∠ClCCl (θe) 112.0 ∠HCH (θe) 111.5

1,2-Dicyanocyclobutene

Ca Cc

Ca´

H2Cb

H2Cb´

Cc´ N

C2v

Ca-Ca’ 1.361 Ca-Cb 1.515 Cb-Cb’ 1.567 MW Ca-Cc 1.420 Cc-N 1.157 Cb-H 1.088 ∠Ca’CaCb 93.9 ∠CaCbCb’ 86.1 ∠CaCcN 178.2 ∠CbCaCc 133.3 ∠CaCbH 114.7 ∠Ca’CaCbH 115.8

Difluorocyanamide F2Nb-C≡Na C-Na 1.158 C-Nb 1.386 Nb-F 1.399 MW ∠NaCNb 174 ∠CNbF 105.4 ∠FNbF 102.8

Difluorocyclopropenone Cb Cc

F F

C2v

Ca-Cb 1.453 Cb-Cc 1.324 Ca-O 1.192 MW C-F 1.314 ∠FCbCc 145.7

Difluorodimethylsilane (CH3)2SiF2 C-Si 1.844 Si-F 1.585 C-H (ass.) 1.093 MW ∠CSiC 115.2 ∠FSiF 106.1 ∠SiCH (ass.) 110.8

1,1-Difluoroethane CH3CHF2 C-C 1.498 C-F 1.364 C-H (av.) 1.081 ED ∠CCF 110.7 ∠CCH (av.) 111.0 dihedral

angle between CCF planes

118.9

1,2-Difluoroethane CH2FCH2F C-C 1.503 C-F 1.389 C-H 1.103 ED ∠CCF 110.3 ∠CCH 111 dihedral

angle of internal rotation

1,1-Difluoroethene CH2=CF2 C-C 1.340 C-F 1.315 C-H 1.091 ED, MW ∠CCF 124.7 ∠CCH 119.0 cis-1,2-Difluoroethene CHF=CHF C-C 1.33 C-F 1.342 C-H 1.099 ED, MW ∠CCF 122.0 ∠CCH 124.1 Difluoromethane CH2F2 C-F 1.357 C-H 1.093 MW ∠FCF 108.3 ∠HCH 113.7 Dimethoxymethane Ca-O 1.432 Cb-O 1.382 C-H (av.) 1.108 ED

∠COC 114.6 ∠OCO 114.3 ∠OCH 110.3

Dimethylamine (CH)2NH C-N 1.455 N-H 1.00 C-H 1.106 ED ∠CNC 111.8 ∠CNH 107 ∠NCH 112 ∠HCH 107

Dimethylberyllium (CH3)2Be (CBeC linear) C-Be 1.698 C-H 1.127 ∠BeCH 113.9 ED Dimethyl cadmium (CH3)2Cd C-Cd 2.112 ∠HCH 108.4 R Dimethyl carbonate (CaH3Oa)2Cb=Ob Cb-Ob 1.209 Cb-Oa 1.34 Ca-Oa 1.42 ED

∠OaCbOa 107 ∠CbOaCa 114.5 Dimethylcyanamide (CaH3)2Na-Cb≡Nb Cb-Nb 1.161 Ca-Na 1.463 Cb-Na 1.338 ED trans-Dimethyldiazene CH3N=NCH3 C-N 1.482 N-N 1.247 ∠CNN 112.3 ED ∠CaNCa 115.5 ∠CaNCb 116.0 1,2-Dimethyldiborane

HtHbHt

BB CH3HbCH3 B-B 1.799 B-C 1.580 ED

B-Hb (cis) 1.358 B-Hb (trans) 1.365 B-Ht 1.24 ∠BBC (cis) 122.6 ∠BBC (trans) 121.8

Dimethyl diselenide (CH3)2Se2 C-Se 1.95 Se-Se 2.326 C-H 1.13 ED ∠CSeSe 98.9 ∠HCSe 108 CSeSeC

dihedral angle

Dimethyl disulfide (CH3)2S2 C-S 1.816 S-S 2.029 C-H 1.105 ED ∠SSC 103.2 ∠SCH 111.3 CSSC

dihedral angle

S,S´-Dimethyl dithiocarbonate

CaH3SCbSCaH3

syn-syn conformer

Ca-S 1.802 Cb-S 1.777 Cb-O 1.206 ED ∠OCS 124.9 ∠CSC 99.3

Dimethyl ether (CH3)2O C-O 1.416 C-H 1.121 ED ∠COC 112 ∠HCH 108 N,N’-Dimethylhydrazine CH3NH-NHCH3 C-N 1.46 N-N 1.42 N-H 1.03 ED

C-H 1.12 ∠NNC 112 CNNC dihedral angle

Dimethyl mercury (CH3)2Hg C-Hg 2.083 C-H 1.160 (ass.)

Hg···H 2.71 ED

Dimethylphosphine (CH3)2PH C-P 1.848 P-H 1.419 MW ∠CPC 99.7 ∠CPH 97.0

2,2-Dimethylpropanenitrile (CcH3)3Cb-Ca≡N Ca-Cb 1.495 Cb-Cc 1.536 Ca-N 1.159 MW ∠CcCbCc 110.5

Dimethyl selenide (CH3)2Se C-Se 1.943 C-H 1.093 MW ∠CSeC 96.2 ∠SeCH 108.7 ∠HCH 110.3

Dimethyl silane (CH3)2SiH2 C-Si 1.868 C-H 1.089 Si-H 1.482 MW ∠CSiC 110.9 ∠CSiH 109.5 ∠SiCH 110.9 ∠HSiH 107.8

Dimethyl sulfide (CH3)2S C-S 1.802 C-H 1.090 ED, MW ∠CSC 98.80 ∠HCH 109.3 Dimethyl sulfone (CH3)2SO2 C-S 1.771 S-O 1.435 C-H 1.114 ED

∠CSC 102 ∠OSO 121 Dimethyl sulfoxide (CH3)2SO C-S 1.799 S-O 1.485 C-H 1.081 MW

∠CSC 96.6 ∠CSO 106.7 ∠HCH 110.3 dihedral angle between SCC plane and S-O bond

115.5

Dimethyl zinc (CH3)2Zn C-Zn 1.929 ∠HCH 107.7 R 1,4-Dioxane

CH2CH2 O

chair form

C-C 1.523 C-O 1.423 C-H 1.112 ED ∠CCO 109.2 ∠COC 112.45

Ethane C2H6 C-C 1.5351 C-H 1.0940 ∠CCH 111.17 MW staggered conformation C-C (re) 1.522 1,2-Ethanediamine H2NCH2CH2NH2 C-C 1.545 C-N 1.469 C-H 1.11 ED

gauche conformer ∠CCN 110.2 dihedral angle between NCC and CCN planes

Ethanethiol CbH3-CaH2-SH Ca-Cb 1.530 Ca-S 1.829 S-H 1.350 MW Ca-H 1.090 Cb-H 1.093 ∠CaSH 96.4 ∠CbCaS 108.3 ∠CbCaH 109.6 ∠CaCbH 109.7

Ethanol CbH3CaH2OH C-C 1.512 C-O 1.431 O-H 0.971 MW staggered conformation Ca-H 1.10 Cb-H 1.09 ∠COH 105

∠CCO 107.8 ∠CbCaH 111 ∠CaCbH 110 Ethylene CH2=CH2 C-C (rs) 1.329 C-H (rs) 1.082 ∠HCH (θs) 117.2 MW, IR Ethyleneimine

Ha C-C 1.481 N-C 1.475 MW C-H 1.084 N-H 1.016 ∠CNC 60.3 ∠HaNC 109.3 ∠HbCHc 115.7 ∠HbCC 117.8 ∠HbCN 118.3 ∠HcCC 119.3 ∠HcCN 114.3

Ethyl methyl ether C2H5OCH3 C-C 1.520 C-O (av.) 1.418 C-H (av.) 1.118 ED ∠COC 111.9 ∠OCC 109.4 ∠HCH 109.0

Ethyl methyl sulfide C2H5SCH3 C-C 1.536 C-S (av.) 1.813 C-H 1.111 ED gauche conformer ∠CSC 97 ∠SCC 114.0 ∠HCH 110 Fluoroketene HFC=C=O C-C 1.317 C-O 1.167 C-F 1.360 MW

C-H 1.102 ∠CCO 178.0 ∠CCF 119.5 ∠CCH 122.3

Fluoromethane CH3F C-F (re) 1.382 C-H (re) 1.095 ∠HCH (θe) 110.45 MW, IR Fluoromethylidyne CF C-F (re) 1.2718 UV (Fluoromethylidyne) phosphine

FC≡P C-F 1.285 C-P 1.541 MW

2-Fluoropropane CH3CHFCH3 C-C 1.522 C-F 1.398 MW ∠CCC 113.4 ∠CCF 108.2

Formaldehyde H2CO C-O 1.208 C-H 1.116 ∠HCH 116.5 MW Formaldehyde azine H2C=N-N=CH2 C-N 1.277 N-N 1.418 C-H 1.094 ED

trans conformer ∠CNN 111.4 ∠HCN 120.7 Formaldehyde oxime OHc

NC Hb

Ha C-N 1.276 N-O 1.408 O-Hc 0.956 MW C-Ha 1.085 C-Hb 1.086 ∠CNO 110.2 ∠HaCN 121.8 ∠HbCN 115.6 ∠NOHc 102.7

Formamide

O CN

Hc C-N 1.368 C-O 1.212 C-Ha 1.125 ED, MW N-H 1.027 ∠CNH (av.) 119.2 ∠NCO 125.0

Formic acid

HOb

Oa CH

(planar)

C-Oa 1.202 C-Ob 1.343 Ob-H 0.972 MW C-H 1.097 ∠OaCOb 124.9 ∠HCOa 124.1 ∠CObH 106.3

Formic acid dimer C-Oa 1.220 C-Ob 1.323 Oa···Ob 2.703 ED ∠OaCOb 126.2 ∠COaOb 108.5

Formyl radical HC=O C-O 1.1712 C-H 1.110 ∠HCO 127.43 MW Fulvene Ca-Cd 1.349 Ca-Cb 1.470 Cb-Cc 1.355 MW

Cc-Cc 1.476 Cb-H 1.078 Cc-H 1.080 Cd-H 1.13 ∠CbCaCb 106.6 ∠CbCcCc 109 ∠CaCbCc 107.7 ∠CaCbH 124.7 ∠CbCcH 126.4 ∠HCdH 117

Furan

HbHb

CbCb

CaCa

HaOHa Ca-Cb 1.361 Cb-Cb 1.431 Ca-O 1.362 MW Ca-Ha 1.075 Cb-Hb 1.077 ∠CaCbCb 106.1 ∠CbCaO 110.7 ∠CaOCa 106.6 ∠CbCbHb 128.0 ∠OCaHa 115.9

Furfural Ca-Ce 1.458 Ce-Ob 1.250 Ce-H 1.088 MW ∠CaCeO 121.6 ∠CeCaCb 133.9 ∠CaCeH 116.9 trans conformer (with respect to Oa and Ob atoms)

Glycolaldehyde

Ha Oa

Ca Hb

ObHc Ca-Cb 1.499 Ca-Oa 1.437 Cb-Ob 1.209 MW Ca-Hb 1.093 Cb-Hc 1.102 Oa-Ha 1.051 ∠CaCbOb 122.7 ∠CbCaOa 111.5 ∠CaCbHc 115.3 ∠CbCaHb 109.2 ∠HbCaHb 107.6 ∠CaOaHa 101.6 ∠HbCaOa 109.7

Glyoxal CHOCHO C-C 1.526 C-O 1.212 C-H 1.132 ED, UV trans conformer ∠CCO 121.2 ∠HCO 112 Hexachloroethane Cl3CCCl3 C-C 1.56 C-Cl 1.769 ∠CCCl 110.0 ED 2,4-Hexadiyne CaH3Cb≡CcCc≡CbCaH3 Ca-Cb 1.450 Cb-Cc 1.208 Cc-Cc 1.377 ED

Ca-H 1.09 Hexafluoroethane F3CCF3 C-C 1.545 CF 1.326 ∠CCF 109.8 ED

Hexafluoropropene CF2=CFCF3 C-C 1.513 C=C 1.329

(ass.) C-F 1.329

(ass.) ED

∠CCC 127.8 ∠FCC (CF) 120 ∠FCC(CF2) 124 ∠FCC(CF3) 110

trans-1,3,5-Hexatriene H2Ca=CbHCcH=CcHCbH=CaH2 Ca-Cb 1.337 Cb-Cc 1.458 Cc-Cc 1.368 ED ∠CaCbCc 121.7 ∠CbCcCc 124.4

Hydrogen cyanide HCN (linear) C-H (re) 1.0655 C-N (re) 1.1532 MW, IR Iminocyanide radical HNCN N-H 1.034 N···N 2.470 UV ∠HNC 116.5 ∠NCN ~180 Iodoacetylene IC≡CH C-C 1.218 C-I 1.980 C-H 1.059 IR Iodocyanoacetylene ICa≡CbCc≡N Ca-Cb 1.207 Cb-Cc 1.370 Cc-N 1.160 MW (linear) Ca-I 1.985 Iodomethane CH3I C-I (re) 2.132 C-H (re) 1.084 ∠HCH (θe) 111.2 MW, IR Iron pentacarbonyl Fe(CO)5 (D3h) Fe-C (av.) 1.821 (Fe-C)eq –

(Fe-C)ax 0.020 C-O (av.) 1.153 ED

Isobutane (CbH3)3CaH Ca-Cb 1.535 Ca-H 1.122 Cb-H 1.113 ED, MW ∠CbCaCb 110.8 ∠CaCbH 111.4 Isobutene

Hc Cb Cc

CaH3

CaH3 Ca-Cb 1.508 Cb-Cc 1.342 Ca-H 1.119 ED, MW Cc-Hc 1.10 ∠CaCbCa 115.6 ∠CaCbCc 122.2 ∠CbCcH 121 ∠HCaCb (av.) 111.4 ∠HCaH 107.9 ∠HcCcHc 118.5

Isocyanic acid HNCO (bent) N-C 1.209 C-O 1.166 N-H 0.986 MW ∠NCO 180 ∠HNC 128.0

Isocyanomethane CaH3-N≡Cb Ca-N 1.424 N-Cb 1.166 Ca-H 1.102 MW ∠NCaH 109.12

∠HCH 123.0 Isofulminic acid HCNO (linear) C-N 1.161 N-O 1.207 H-C 1.027 MW Isothiocyanic acid HNCS N-C 1.216 C-S 1.561 N-H 0.989 MW

∠NCS 180 ∠HNC 135.0 Ketene H2C=C=O C-C 1.315 C-O 1.163 MW

C-H 1.090 ∠HCH 123.5 Malononitrile CH2(CN)2 C-C 1.480 C-N 1.147 C-H 1.091 MW

∠CCC 110.4 ∠CCN 176.6 ∠HCH 108.4 Methane CH4 C-H (re) 1.0870 IR Methanethioamide

Ha C N

S C-S 1.626 C-N 1.358 C-Hc 1.10 MW N-Ha 1.002 N-Hb 1.007 ∠NCS 125.3 ∠HaNC 117.9 ∠HbNC 120.4 ∠SCHc 127 ∠HaNHb 121.7 ∠NCHc 108

Methanethiol CH3SH C-S 1.819 S-H 1.34 C-H 1.09 MW ∠HSC 96.5 ∠HCH 109.8 angle

between CH3 symmetry axis and CS bond

2.2

Methanol CH3OH C-O 1.4246 C-H 1.0936 O-H 0.9451 MW ∠COH 108.53 ∠HCH 108.63 angle

between CH3 symmetry axis and CO bond

3.27

Methyl ·CH3 planar (D3h) C-H 1.076 R N-Methylacetamide

CcH3

H NCb

H3Ca Ca-Cb 1.520 Cb-N 1.386 Cc-N 1.469 ED Cb-O 1.225 C-H 1.107 ∠CbNCc 119.7 ∠NCbO 121.8 ∠CaCbN 114.1

Methylamine CH3NH2 C-N 1.471 N-H 1.019 C-H 1.095 MW

∠HNC 110.3 ∠HNH 106.6 ∠HCH 108.1 angle between CH3 symmetry axis and C-N bond

4.3

Methyl azide Na Nb Nc

CH3

NNN linear

C-Na 1.468 Na-Nb 1.216 Nb-Nc 1.113 ED C-H 1.09 ∠CNaNb 116.8

N C-C 1.501 C-N 1.481 N-N 1.235 MW ∠NCN 49.3 dihedral angle

between CNN plane and CC bond

122.3

Methylene :CH2 C-H (re) 1.0748 ∠HCH (θe) 133.84 IR,MW Methylenecyclopropane

CaH2Cb CcH2

CcH2 Ca-Cb 1.332 Cb-Cc 1.457 Cc-Cc 1.542 MW Cc-H 1.09 ∠CcCbCc 63.9 ∠HCaH 114.3 ∠HCcH 113.5 dihedral angle

between CcH2 plane and CcCc bond

150.8

3-Methyleneoxetane CaH2Cb

CcH2

CcH2 O

Ca-Cb 1.33 Cb-Cc 1.52 Cc-O 1.45 MW C-H 1.09 (ass) ∠HCcH 114 (ass) ∠HCaH 120

(ass)∠CcCbCc 87

Methylenephosphine CHcHt=PH C-P 1.673 C-Hc 1.09 C-Ht 1.09 MW planar P-H 1.420 ∠CPH 97.4

∠HCH 117.2 ∠PCHc 124.4 ∠PCHt 118.4 Methyl formate

Ob CbOa

CaH3 Cb-Ob 1.206 C-O (av.) 1.393 Ca-H 1.08 ED Cb-H 1.101

(ass.) ∠COC 114 ∠OaCbOb 127 ∠OaCaH 110

Methylgermane CH3GeH3 C-Ge 1.945 Ge-H 1.529 C-H 1.083 MW ∠HGeH 109.3 ∠HCH 108.4

Methyl hypochlorite CH3OCl C-O 1.389 O-Cl 1.674 C-H 1.103 MW ∠COCl 112.8 ∠HCH 109.6

Methylidyne :CH C-H (re) 1.1198 UV Methylidynephosphine HCP C-P (re) 1.5398 C-H (re) 1.0692 MW Methylketene

CcH3 Ca-Cb 1.306 Cb-Cc 1.518 Ca —O 1.171 MW Cb-H 1.083 Cc-H 1.10 ∠OCaCb 180.5 ∠CaCbCc 122.6 ∠CaCbH 113.7 ∠CcCbH 123.7 ∠HCH 109.2

Methyl nitrate

OaHaHa C-O 1.437 C-Ha 1.10 C-Hb 1.09 MWO-N 1.402 N-Oa 1.205 N-Ob 1.208 ∠CON 112.7 ∠ONOa 118.1 ∠ONOb 112.4 ∠OCHa 110 ∠OCHb 103

Methyloxirane

CcH2CaH3CbH Ca-Cb 1.51 ∠CaCbCc 121.0 dihedral angle between CbCcO plane and CaCb bond

123.8 MW

Methylphosphine CH3PH2 C-P 1.858 C-H 1.094 ED Methylphosphonic difluoride

CH3POF2 C-P 1.770 P-O 1.444 P-F 1.545 ED,MW

∠OPC 117.8 ∠FPC 103.7 ∠FPF 99.2 Methylsilane CH3SiH3 C-Si 1.867 Si-H 1.485 C-H 1.093 MW ∠HCH 107.7 ∠HSiH 108.3 Methylstannane CH3SnH3 C-Sn 2.143 Sn-H 1.700 MW

Methyl thiocyanate

S Cb N CaH3 S-Ca 1.824 S-Cb 1.684 Cb-N 1.170 MW

C-H 1.081 ∠CaSCb 99.0 ∠HCH 110.6 ∠HCS 108.3

Methyltrioxorhenium CH3ReO3 Re-C 2.074 Re-O 1.703 C-H 1.088 MW ∠ReCH 108.9 ∠CReO 106.4

Molybdenum carbide MoC Mo-C 1.676 UV Molybdenum carbonyl Mo(CO)6 (Oh) Mo-C 2.063 C-O 1.145 ED Naphthalene Ca-Cb 1.37 Cb-Cb 1.41 Ca-Cc 1.42 ED

Cc-Cc 1.42 C-C (av.) 1.40 ∠CaCcCc 119.4

Neopentane C(CH3)4 C-C 1.537 C-H 1.114 ∠CCH 112 ED Nickel carbonyl Ni(CO)4 (Td) Ni-C 1.839 C-O 1.121 IR Nickel monocarbonyl NiCO (linear) Ni-C 1.64 C-O 1.19 IR Nickel cyanide NiC≡N (linear) Ni-C 1.828 C-N 1.158 MW Nitromethane CH3NO2 C-N 1.489 N-O 1.224 C-H 1.088

(ass.) MW

∠ONO 125.3 ∠NCH 107 N-Nitrosodimethylamine (CH3)2NNO C-N 1.461 N-O 1.235 N-N 1.344 ED

∠CNC 123.2 ∠CNN 116.4 ∠ONN 113.6 Nitrosomethane CH3NO C-N 1.49 N-O 1.22 C-H 1.084 MW ∠CNO 112.6 ∠NCH 109.0 2,5-Norbornadiene

HCb

HCb Ca H CbH

CbH CaH

H2 Cc

(C2v)

Ca-Cb 1.535 Cb-Cb 1.343 Ca-Cc 1.573 ED C-H 1.12 ∠CaCcCa 94 dihedral angle between the two CaCbCbCa planes

115.6

1,2,5-Oxadiazole

(planar)

C-C 1.421 C-N 1.300 O-N 1.380 MW C-H 1.076 ∠CCH 130.2 ∠NCH 120.9 ∠CCN 109.0 ∠NON 110.4 ∠ONC 105.8

1,3,4-Oxadiazole

(planar)

C-O 1.348 C-N 1.297 N-N 1.399 MW C-H 1.075 ∠OCH 118.1 ∠NCH 128.5 ∠CNN 105.6 ∠COC 102.0 ∠OCN 113.4

Oxalic acid

ObOa C C

OaOb

H C-C 1.544 C-Oa 1.205 C-Ob 1.336 ED Ob-H 1.05 ∠CCOa 123.1 ∠OaCOb 125.0 ∠CObH 104

Oxalyl chloride

ClO

O CC

Cl C-C 1.534 C-O 1.182 C-Cl 1.744 ED ∠CCO 124.2 ∠CCCl 111.7 68% trans,

32% gauche at 0 °C

Oxetane C-C 1.546 C-O 1.448 C-H (av.) 1.090 MW ∠CCC 85 ∠COC 92 ∠OCC 92 ∠HCH (av.) 109.9

Oxirane

O CH2

CH2 C-C 1.466 C-O 1.431 C-H 1.085 MW ∠HCH 116.6 dihedral angle

between NH2 plane and NC bond

158.0

Phenol C-C (av.) 1.397 Ca-O 1.364 O-H 0.956 MW Cb-H 1.084 Cc-H 1.076 Cd-H 1.082 ∠COH 109.0

Phosphirane

CH2 PH

CH2 C-C 1.502 C-P 1.867 P-H 1.43 MW C-H 1.09 ∠CPC 47.4 ∠HPC 95.2 ∠HCH 114.4 ∠CCH 118 dihedral

angle between PCC plane and PH bond

95.7

Piperazine NH NH

CH2CH2

(C2h)

C-C 1.540 C-N 1.467 C-H 1.110 ED ∠CNC 109.0 ∠CCN 110.4

Palladium carbide PdC Pd-C 1.712 UV Platinum carbide PtC Pt-C (re) 1.6767 UV Potassium carbide KC K-C 2.528 MW Propane C3H8 C-C 1.532 C-H 1.107 ED ∠CCC 112 ∠HCH 107 Propene Ca-Cb 1.341 Cb-Cc 1.506 ED, MW

Ca-Ha 1.104 Cc-Hd 1.117 ∠CaCbCc 124.3 ∠CbCaHa,b,c 121.3 ∠CbCcHd 110.7

2-Propenoyl chloride

OH Cb Cc

Ca H

H Ca-Cb 1.35 Cb-Cc 1.48 Cc-Cl 1.82 MW Cc-O 1.19 C-H 1.086

(ass.) ∠CaCbCc 123 ∠CbCcCl 116 ∠CbCcO 127 ∠CaCbH 120 (ass.) ∠CbCaH 121.5

(ass.) 2-Propynal HaCa≡Cb-CcHcO Ca-Cb 1.211 Cb-Cc 1.453 Cc-O 1.214 ED, MW

(planar) Ca-Ha 1.085 Cc-Hc 1.130 ∠CaCbCc 178.6 ∠CbCcO 124.2 ∠CbCcHc 113.7

Propyne H3Cc-Cb≡CaH Cc-Cb 1.459 Cb-Ca 1.206 MW Ca-H 1.056 Cc-H 1.105 ∠HCcCb 110.2

Propynal isocyanide H3Cc-Cb≡Ca-N≡C Cc-Cb (rs) 1.456 Cb-Ca (rs) 1.206 Ca-N (rs) 1.316 MW N-C (rs) 1.175 Cc-H (rs) 1.090 ∠HCcCb (θs) 110.7

Pyrazine C-C 1.339 C-N 1.403 C-H 1.115 ED ∠CCH 123.9 ∠CCN 115.6

Pyridazine

Ca-Cb 1.393 Cb-Cb 1.375 Ca-N 1.341 ED, MW N-N 1.330 ∠NCC 123.7 ∠NNC 119.3

Pyridine Ca-Cb 1.395 Cb-Cc 1.394 Ca-N 1.340 MW

Ca-Ha 1.084 Cb-Hb 1.081 Cc-Hc 1.077 ∠CaCbCc 118.5 ∠CbCcCb 118.3 ∠CcCbHb 121.3 ∠CaNCa 116.8 ∠NCaCb 123.9 ∠NCaHa 115.9

Pyrimidine

(C2v assumed)

C-C 1.393 C-N 1.340 ED ∠NCN 127.6 ∠CNC 115.5

Pyrrole

HbCbCbHb

HaCaCaHa

H N

Ca-Cb 1.382 Cb-Cb 1.417 Ca-N 1.370 MW Ca-Ha 1.076 Cb-Hb 1.077 N-H 0.996 ∠CaCbCb 107.4 ∠CaNCa 109.8 ∠NCaCb 107.7 ∠CbCbH 127.1 ∠NCaHa 121.5

Pyruvonitrile

Ca-Cb 1.518 Cb-Cc 1.477 C-H 1.12 ED, MW C-N 1.17 C-O 1.208 ∠HCH 109.2 ∠CaCbCc 114.2 ∠CaCbO 124.5 ∠CCN 179

Ruthenium carbide RuC Ru-C 1.607 UV Silacyclobutane

CH2 CH2 C-C 1.571 C-Si 1.885 C-H 1.100 ED Si-H 1.47 ∠CCC 99.8 ∠CSiC 77.2 ∠SiCC 84.8 dihedral angle

between CCC and CSiC planes

Silaethene H2Si=CH2 Si-C (re) 1.704 Si-H (re) 1.467 C-H (re) 1.082 MW ∠HCSi 122.0 ∠HSiC 122.4

Silicon dicarbide CSiC (ring) C-C(rs) 1.269 Si-C (rs) 1.832 ∠CSiC (θs) 40.5 MW Silylchloroacetylene SiH3C≡CCl C-C 1.234 Si-C 1.812 C-Cl 1.620 ED

Si-H 1.488 ∠HSiC 109.4 Silyl cyanide SiH3C≡N Si-C 1.850 C-N 1.156 Si-H 1.487 ED,MW

∠HSiC 107.25 Sodium carbide NaC Na-C 2.232 MW Spiro[2.2]pentane

(D2d)

Cb-Cb 1.52 Ca-Cb 1.47 C-H 1.09 ED ∠CbCaCb 62 ∠HCH 118

Strontium methyl SrCH3 Sr-C 2.487 C-H (ass.) 1.104 ∠HCH 105.8 UV Succinonitrile

CH2CN C-C 1.561 C-C(N) 1.465 C-N 1.161 ED C-H 1.09 ∠CCC 110.4 dihedral

angle of CCCC for gauche conformer

Tetrabromomethane CBr4 (Td) C-Br 1.935 ED Tetrachloroethene CCl2=CCl2 C-C 1.354 C-Cl 1.718 ∠ClCCl 115.7 ED Tetrachloromethane CCl4 (Td) C-Cl 1.767 ED Tetracyanoethene (CN)2C=C(CN)2 C-C 1.435 C=C 1.357 C-N 1.162 ED ∠CC=C 121.1 2,2,4,4-Tetrafluoro-1,3dithietane F2C CF2

(D2h assumed)

C-S 1.785 C-F 1.314 ∠CSC 83.2 ED ∠FCS 113.7

Tetrafluoroethene CF2=CF2 C-C 1.31 C-F 1.319 ∠CCF 123.8 ED Tetrafluoromethane CF4 (Td) C-F 1.323 ED

Tetrahydrofuran

O CH2CH2

CH2CH2 C-C 1.536 C-O 1.428 C-H 1.115 ED

Tetrahydropyran

chair form

C-C 1.531 C-O 1.420 C-H 1.116 ED ∠COC 111.5 ∠OCC 111.8 ∠CCC (C) 108 ∠CCC (O) 111

Tetrahydrothiophene

CH2CH2

CH2CH2 S

C-C 1.536 C-S 1.839 C-H 1.120 ED ∠CCC 105.0 ∠CSC 93.4 ∠SCC 106.1

Tetraiodomethane CI4 (Td) C-I 2.15 ED Tetramethylgermane (CH3)4Ge C-Ge 1.945 C-H 1.12 ∠GeCH 108 ED Tetramethyl lead (CH3)4Pb C-Pb 2.238 ED Tetramethylsilane (CH3)4Si C-Si 1.875 C-H 1.115 ∠HCH 109.8 ED Tetramethylstannane (CH3)4Sn C-Sn 2.144 C-H 1.12 ED 1,2,5-Thiadiazole

CHHC

NN S

(planar)

C-C 1.420 C-N 1.328 S-N 1.631 MW C-H 1.079 ∠CCN 113.8 ∠NSN 99.6 ∠CCH 126.2

1,3,4-Thiadiazole

CHHC S

(planar)

C-S 1.721 C-N 1.302 N-N 1.371 MW C-H 1.08 ∠CSC 86.4 ∠SCN 114.6 ∠CCN 112.2 ∠NCH 123.5 ∠SCH 121.9

Thietane C-C 1.549 C-S 1.847 C-H (av.) 1.100 ED, MW ∠CSC 76.8 ∠HCH (av.) 112 dihedral

angle between CCC and CSC planes

Thiirane S

H2C C-C 1.484 C-S 1.815 C-H 1.083 MW ∠CSC 48.3 ∠CCS 65.9 ∠HCH 116 dihedral angle between CH2 plane and C-C bond

Thioacetaldehyde Ca

S H3Cb

Ca-S (rs) 1.610 Ca-Cb (rs) 1.506 MW Ca-H (rs) 1.089 Cb-H (rs) 1.094

(av.) ∠CbCaS (θs) 125.3 ∠CbCaH (θs) 119.4 ∠HCbCa (θs) 110.6

(av.) Thiocarbonyl fluoride F2CS C-S 1.589 C-F 1.315 ∠FCF 107.1 MW Thioformaldehyde CH2S C-S 1.611 C-H 1.093 ∠HCH 116.9 MW Thioketene H2C=C=S C-C (rs) 1.314 C-S (rs) 1.554 C-H (rs) 1.080 IR

C2v ∠HCH (θs) 119.8 Thiophene Ca-Cb 1.370 Cb-Cb 1.423 Ca-S 1.714 MW

Ca-Ha 1.078 Cb-Hb 1.081 ∠CaCbCb 112.5 ∠CaSCa 92.2 ∠SCaCb 115.5 ∠SCaHa 119.9 ∠CbCbHb 124.3

Toluene C6H5-CH3 C-C (ring) 1.399 C-CH3 1.524 C-H (av.) 1.11 ED 1,1,1-Tribromoethane CH3CBr3 C-C 1.51 (ass.) C-Br 1.93 C-H 1.095

(ass.) MW

∠BrCBr 111 ∠CCBr 108 ∠CCH 109.0 (ass.)

Tribromomethane CHBr3 (C3v) C-Br 1.924 C-H 1.11 ∠BrCBr 111.7 ED, MW Tri-tert-butyl methane HCa[Cb(CcH3)3]3 Ca-Cb 1.611 Cb-Cc 1.548 C-H 1.111 ED ∠CaCbCc 113.0 Trichloroacetonitrile CCl3CN C-C 1.460 C-N 1.165 C-Cl 1.763 ED ∠ClCCl 110.0 1,1,1-Trichloroethane CH3CCl3 C-C 1.541 C-Cl 1.771 C-H 1.090 MW ∠CCCl 109.6 ∠ClCCl 109.4 ∠HCH 110.0

∠CCH 108.9 Trichlorofluoromethane CCl3F C-Cl 1.754 C-F 1.362 ∠ClCCl 111 MW Trichloromethane CHCl3 C-Cl 1.758 C-H 1.100 ∠ClCCl 111.3 MW Trichloromethylgermane CH3GeCl3 C-Ge 1.89 Ge-Cl 2.132 C-H 1.103

(ass.) ED, MW

∠ClGeCl 106.4 ∠GeCH 110.5 (ass.)

Trichloromethylsilane CH3SiCl3 C-Si 1.876 Si-Cl 2.021 MW Trichloromethylstannane CH3SnCl3 C-Sn 2.10 Sn-Cl 2.304 C-H 1.100 ED 1,1,1-Trichloro-2,2,2trifluoroethane

CF3CCl3 (staggered configuration)

C-C 1.54 C-F 1.33 C-Cl 1.77 MW ∠CCF 110 ∠CCCl 109.6 ∠CSnCl 113.9 ∠ClSnCl 104.7 ∠SnCH 108

Triethylenediamine

(D3h)

C-C 1.562 C-N 1.472 ∠CNC 108.7 ED ∠NCC 110.2

Trifluoroacetic acid C-C 1.546 C-Oa 1.192 C-Ob 1.35 ED C-F 1.325 O-H 0.96 (ass.) ∠CCOa 126.8 ∠CCOb 111.1 ∠CCF 109.5

1,1,1-Trifluoroethane CH3CF3 C-C 1.494 C-F 1.340 C-H 1.081 ED Trifluoroiodomethane CF3I (C3v) C-F 1.330 C-I 2.138 ∠FCF 108.1 ED, MW Trifluoromethane CHF3 (C3v) C-F 1.332 C-H 1.098 ∠FCF 108.8 MW Trifluoromethanesulfonyl fluoride

CF3SO2Fa C-S 1.835 C-F (av.) 1.325 S-O 1.410 ED S —Fa 1.543 ∠CSFa 95.4 ∠CSO 108.5 ∠OSO 124.1 ∠FCF 109.8

Trifluoromethyliminosulfurdifluoride

CF3N=SF2 C-N 1.409 S-N 1.477 S-F 1.594 ED,MW C-F 1.331 ∠CNS 127.2 ∠NSF 112.7 ∠FSF 92.8 ∠FCF 108.1

Trifluoromethyl peroxide CF3OOCF3 O-O 1.42 C-O 1.399 C-F 1.320 ED ∠COO 107 ∠FCF 109.0 COOC

dihedral angle of internal rotation

∠CCF 119.2 ∠CCH 112 Trimethyl aluminium (CH3)3Al C-Al 1.957 C-H 1.113 ED ∠CAlC 120 ∠AlCH 111.7 Trimethylamine (CH3)3N C-N 1.458 C-H 1.100 ED ∠CNC 110.9 ∠HCH 110 Trimethylarsine (CH3)3As C-As 1.979 ∠CAsC 98.8 ∠AsCH 111.4 ED Trimethyl bismuth (CH3)3Bi C-Bi 2.263 C-H 1.07 ∠CBiC 97.1 ED Trimethylborane (CH3)3B C-B 1.578 C-H 1.114 ED ∠CBC 120 ∠BCH 112.5 Trimethylphosphine (CH3)3P C-P 1.847 C-H 1.091 ED

∠CPC 98.6 ∠PCH 110.7 1,3,5-Trioxane

C H2

CH2H2C

O C-O 1.422 ∠OCO 112.2 ∠COC 110.3 MW

Triphenylamine (C6H5)3N (C3) C-C 1.392 C-N 1.42 ∠CNC 116 ED torsional

dihedral angle of phenyl rings

Tungsten carbide WC W-C 1.7135 UV Tungsten carbonyl W(CO)6 (Oh) W-C 2.059 C-O 1.149 ED Vanadium carbonyl V(CO)6 (Oh, involving

dynamic Jahn-Teller effect) V-C 2.015 C-O 1.138 ED

Vinyl bromide See Vinyl chloride C-C 1.3256 C-Br 1.8835 C-Ha 1.0780 MW C-Hb 1.0804 C-Hc 1.0794 ∠CCBr 122.62 ∠CCHa 124.34 ∠CCHb 119.28 ∠CCHc 122.03

Vinyl chloride

Cl CC

Hc C-C 1.3262 C-Cl 1.7263 C-Ha 1.0783 MW C-Hb 1.0796 C-Hc 1.0796 ∠CCCl 122.75 ∠CCHa 123.91 ∠CCHb 119.28 ∠CCHc 121.77

Vinyl fluoride See Vinyl chloride C-C 1.3210 C-F 1.3428 C-Ha 1.0796 MW C-Hb 1.0774 C-Hc 1.0789 ∠CCF 121.70 ∠CCHa 125.95 ∠CCHb 118.97 ∠CCHc 121.34

Vinyl iodide See Vinyl chloride C-C 1.3276 C-I 2.0830 C-Ha 1.0787 MW C-Hb 1.0823 C-Hc 1.0799 ∠CCI 122.97 ∠CCHa 123.54 ∠CCHb 119.36 ∠CCHc 122.30

Zinc cyanide ZnC≡N (linear) Zn-C 1.955 C-N 1.146 MW