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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at TPSSh/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.263 3.178
C4H6 1-Methylcyclopropene rCH 1.087 3.485 2.398
CH3SO2NH2 methanesulfonamide rCN 1.207 2.016 0.810
C4H6 1-Methylcyclopropene rCC 1.476 2.280 0.804
S4 Sulfur tetramer rSS 2.155 2.958 0.803
C4H6 1-Methylcyclopropene rCH 1.087 1.840 0.753
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.795 0.697
C4H6 1-Methylcyclopropene rCH 1.098 1.785 0.687
Na2 Sodium diatomic rNaNa 3.079 2.392 -0.686
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaAs Gallium arsenide rGaAs 2.530 1.884 -0.646
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
C2H4F2 1,2-difluoroethane rCH 1.093 1.598 0.505
C2H4F2 1,2-difluoroethane rCH 1.093 1.594 0.501
GaAs Gallium arsenide rGaAs 2.530 2.055 -0.475
CH3CH2SH ethanethiol rCH 1.089 1.558 0.469
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
CH3CH2SH ethanethiol rCH 1.092 1.558 0.466
CH3CH2SH ethanethiol rCH 1.089 1.554 0.465
CH3CH2SH ethanethiol rCH 1.092 1.554 0.462
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
C4H6 1-Methylcyclopropene rCH 1.070 1.524 0.454
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
ZnCN Zinc monocyanide rCZn 1.950 1.523 -0.427
NH3BF3 Amminetrifluoroboron rBN 1.673 2.095 0.422
CH2CHCH2F Allyl Fluoride rHC 1.130 1.551 0.421
CH2CHCH2F Allyl Fluoride rHC 1.130 1.548 0.418
C4H6 1-Methylcyclopropene rCC 1.515 1.104 -0.411
S4 Sulfur tetramer rSS 2.155 2.562 0.407
S4 Sulfur tetramer rSS 2.155 2.562 0.407
NaLi lithium sodium rLiNa 2.889 2.485 -0.404
ONNO NO dimer rNN 2.236 1.841 -0.395
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
C4H10O Methyl propyl ether rCH 1.099 1.472 0.373
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.769 0.364
C3H3NO Isoxazole rCH 1.075 1.434 0.359
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.961 0.358
Si2H2 disilyne rSiSi 2.215 1.862 -0.353
XeF4 Xenon tetrafluoride rFXe 1.935 2.285 0.350
GaO Gallium monoxide rOGa 1.743 1.400 -0.343
GaF Gallium monofluoride rFGa 1.774 1.437 -0.338
ClF3 Chlorine trifluoride rFCl 1.597 1.931 0.334
ClF3 Chlorine trifluoride rFCl 1.597 1.931 0.334
OClO Chlorine dioxide rClO 1.470 1.799 0.329
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
XeF2 Xenon difluoride rFXe 1.974 2.294 0.319
C2H2+ acetylene cation rCH 1.077 1.395 0.318
CaO Calcium monoxide rOCa 1.822 2.136 0.314
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
GaBr Gallium monobromide rGaBr 2.352 2.045 -0.307
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
ClF3 Chlorine trifluoride rFCl 1.597 1.892 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.892 0.296
GaCl Gallium monochloride rClGa 2.202 1.913 -0.289
N2 Nitrogen diatomic rNN 1.098 1.385 0.287
N2 Nitrogen diatomic rNN 1.098 1.385 0.287
GaH Gallium monohydride rGaH 1.663 1.395 -0.268
CH3CH2SH ethanethiol rCS 1.820 1.554 -0.266
S4 Sulfur tetramer rSS 1.898 2.160 0.262
CH3CH2SH ethanethiol rCS 1.820 1.558 -0.262
Si2H2 disilyne rSiH 1.668 1.429 -0.239
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.773 0.234
ClF3 Chlorine trifluoride rFCl 1.697 1.931 0.234
ClF3 Chlorine trifluoride rFCl 1.697 1.931 0.234
C2H6O2S Dimethyl sulfone rCS 1.777 2.010 0.233
SO3 Sulfur trioxide rSO 1.418 1.638 0.221
Si2H2 disilyne rSiSi 2.215 1.995 -0.220
C4H6 1-Methylcyclopropene rCC 1.300 1.518 0.218
S3 Sulfur trimer rSS 1.917 2.134 0.217
SF4 Sulfur tetrafluoride rSF 1.545 1.752 0.207
Si2H2 disilyne rSiH 1.668 1.461 -0.207
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.919 0.206
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.613 0.204
Ar2+ Argon diatomic cation rArAr 2.320 2.521 0.201
CFCl chlorofluoromethylene rCCl 1.714 1.914 0.200
Si2H2 disilyne rSiSi 2.215 2.018 -0.198
Cl2+ chlorine diatomic cation rClCl 1.892 2.087 0.195
C2H6O2S Dimethyl sulfone rSO 1.431 1.626 0.195
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.946 0.194
CaC Calcium monocarbide rCCa 2.302 2.494 0.192
GeH germylidene rGeH 1.588 1.396 -0.192
SO2 Sulfur dioxide rSO 1.432 1.623 0.191
NCl nitrogen monochloride rNCl 1.611 1.798 0.188
IO Iodine monoxide rIO 1.868 2.053 0.185
ClOOCl Dichlorine dioxide rOCl 1.704 1.888 0.183
SF6 Sulfur Hexafluoride rSF 1.561 1.744 0.183
GeO Germanium monoxide rOGe 1.625 1.446 -0.179
GeO Germanium monoxide rOGe 1.625 1.446 -0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.874 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.874 0.177
SeF4 Selenium tetrafluoride rFSe 1.682 1.857 0.175
GeH germylidene rGeH 1.588 1.414 -0.174
He2+ helium diatomic cation rHeHe 1.081 1.254 0.173
SSO Disulfur monoxide rSO 1.456 1.629 0.173
N2 Nitrogen diatomic rNN 1.213 1.385 0.172
N2 Nitrogen diatomic rNN 1.213 1.385 0.172
ClO Monochlorine monoxide rClO 1.596 1.765 0.169
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.762 0.166
GeH2 germylene rGeH 1.588 1.424 -0.164
GeH2 germylene rGeH 1.588 1.424 -0.164
CF2Cl2 difluorodichloromethane rCCl 1.744 1.906 0.162
NaI Sodium Iodide rNaI 2.711 2.551 -0.160
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.957 0.158
SFCl Sulfur chloride fluoride rSCl 1.994 2.152 0.158
OH- hydroxide anion rOH 0.964 1.121 0.157
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
GeS Germanium monosulfide rSGe 2.012 1.858 -0.154
HeH+ Helium hydride cation rHHe 0.790 0.943 0.154
PF5 Phosphorus pentafluoride rPF 1.534 1.682 0.148
N2O4 Dinitrogen tetroxide rNN 1.782 1.930 0.148
OPCl Phosphorus oxychloride rPCl 2.059 2.206 0.147
CaS Calcium sulfide rSCa 2.318 2.464 0.147
GaCl3 Gallium trichloride rClGa 2.180 2.035 -0.145
GeF Germanium monofluoride rFGe 1.745 1.601 -0.144
GeSe Germanium monoselenide rGeSe 2.135 1.992 -0.143
S2N2 Disulfur dinitride rNS 1.642 1.778 0.136
FNO Nitrosyl fluoride rNO 1.136 1.272 0.136
FSN Thiazyl fluoride rNS 1.448 1.583 0.135
C2H2+ acetylene cation rCC 1.253 1.387 0.135
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.619 0.134
BrO Bromine monoxide rOBr 1.718 1.851 0.134
SeO2 Selenium dioxide rSeO 1.607 1.741 0.134
NO+ nitric oxide cation rNO 1.066 1.199 0.133
BrO+ Bromine monoxide cation rOBr 1.635 1.767 0.132
KH Potassium hydride rKH 2.243 2.110 -0.132
NCl3 nitrogen trichloride rNCl 1.754 1.886 0.132
SO+ sulfur monoxide cation rOS 1.424 1.552 0.128
SO Sulfur monoxide rSO 1.481 1.608 0.127
SO Sulfur monoxide rSO 1.481 1.608 0.127
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.830 0.126
LiOH lithium hydroxide rLiO 1.582 1.456 -0.126
FNO2 Nitryl fluoride rNO 1.180 1.305 0.125
SO Sulfur monoxide rSO 1.481 1.602 0.121
SO Sulfur monoxide rSO 1.481 1.602 0.121
HNO3 Nitric acid rNO 1.406 1.526 0.120
SSO Disulfur monoxide rSS 1.884 2.002 0.118
FSN Thiazyl fluoride rFS 1.643 1.761 0.118
ClCOClCO Oxalyl chloride rCCl 1.744 1.862 0.118
CaBr Calcium monobromide rCaBr 2.594 2.711 0.117
ClF Chlorine monofluoride rFCl 1.628 1.746 0.117
HCl+ hydrogen chloride cation rHCl 1.315 1.429 0.115
LiBr Lithium Bromide rLiBr 2.170 2.057 -0.114
HN3 hydrogen azide rNH 0.975 1.088 0.113
NO2 Nitrogen dioxide rNO 1.193 1.305 0.112
NHCl2 dichloroamine rNCl 1.760 1.872 0.112
LiF lithium fluoride rLiF 1.564 1.452 -0.111
SF2 sulfur difluoride rSF 1.587 1.698 0.111
Si2H2 disilyne rSiH 1.668 1.778 0.110
GeF+ Germanium monofluoride cation rFGe 1.665 1.556 -0.110
N2H4 Hydrazine rNN 1.446 1.556 0.110
HOCl hypochlorous acid rClO 1.697 1.807 0.110
GeH3F monofluorogermane rGeH 1.515 1.405 -0.109
NH2SH Thiohydroxylamine rNS 1.705 1.814 0.109
NH2SH Thiohydroxylamine rNS 1.705 1.814 0.109
KOH Potassium hydroxide rOH 0.912 1.021 0.109
PF5 Phosphorus pentafluoride rFP 1.577 1.686 0.109
GaF3 Gallium trifluoride rFGa 1.725 1.616 -0.109
SO Sulfur monoxide rOS 1.500 1.608 0.108
SO Sulfur monoxide rOS 1.500 1.608 0.108
SF4 Sulfur tetrafluoride rSF 1.646 1.753 0.107
ClNO Nitrosyl chloride rNO 1.139 1.245 0.106
C5H6 Propellane rCC 1.596 1.702 0.106
C2H3NO Nitrosoethylene rCN 1.439 1.545 0.106
N2O4 Dinitrogen tetroxide rNO 1.190 1.296 0.106
ZnCN Zinc monocyanide rCN 1.142 1.247 0.105
C4H8O2 Ethyl acetate rCO 1.448 1.553 0.105
C2H4F2 1,2-difluoroethane rCC 1.493 1.598 0.105
C2H4F2 1,2-difluoroethane rCC 1.493 1.598 0.105
HNO3 Nitric acid rNO 1.199 1.304 0.105
LiI Lithium Iodide rLiI 2.392 2.287 -0.105
TeO Tellurium monoxide rOTe 1.825 1.929 0.104
CF3Br Bromotrifluoromethane rCBr 1.923 2.027 0.103
CH3NO2 Methane, nitro- rCN 1.489 1.592 0.103
MgH magnesium monohydride rMgH 1.730 1.628 -0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
HOI Hypoiodous acid rOI 1.994 2.096 0.102
HNO3 Nitric acid rNO 1.211 1.313 0.102
C2H4F2 1,2-difluoroethane rCC 1.493 1.594 0.101
C2H4F2 1,2-difluoroethane rCC 1.493 1.594 0.101
TeO2 Tellurium Dioxide rOTe 1.830 1.929 0.099
NH2SH Thiohydroxylamine rNS 1.705 1.804 0.099
NH2SH Thiohydroxylamine rNS 1.705 1.804 0.099
C3H2O3 vinylene carbonate rCO 1.364 1.463 0.099
HOSH hydrogen thioperoxide rSO 1.662 1.760 0.099
CH2BrCl Methane, bromochloro- rCCl 1.755 1.852 0.097
N2O Nitrous oxide rNN 1.128 1.225 0.097
N2O Nitrous oxide rNN 1.128 1.225 0.097
C2H4F2 1,2-difluoroethane rCC 1.501 1.598 0.097
C2H4F2 1,2-difluoroethane rCC 1.501 1.598 0.097
ONNO NO dimer rNO 1.161 1.257 0.096
NH2SH Thiohydroxylamine rNS 1.719 1.814 0.095
NH2SH Thiohydroxylamine rNS 1.719 1.814 0.095
CH3NO2 Methane, nitro- rNO 1.224 1.319 0.095
H2O2 Hydrogen peroxide rOH 0.950 1.045 0.095
H2O2 Hydrogen peroxide rOH 0.950 1.045 0.095
CO+ carbon monoxide cation rCO 1.115 1.209 0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
C2H4F2 1,2-difluoroethane rCC 1.501 1.594 0.093
C2H4F2 1,2-difluoroethane rCC 1.501 1.594 0.093
BClF2 Chlorodifluoroborane rBCl 1.728 1.820 0.092
N2O Nitrous oxide rNO 1.184 1.276 0.092
N2O Nitrous oxide rNO 1.184 1.276 0.092
C2H2O4 Oxalic Acid rCO 1.205 1.297 0.092
N3 azide radical rNN 1.181 1.273 0.091
H2O2 Hydrogen peroxide rOH 0.950 1.041 0.091
HOF Hypofluorous acid rOH 0.960 1.051 0.091
Ar2 Argon diatomic rArAr 3.758 3.849 0.091
NS Mononitrogen monosulfide rNS 1.497 1.587 0.090
NO Nitric oxide rNO 1.154 1.243 0.089
OH+ hydoxyl cation rOH 1.029 1.118 0.089
PF2 Phosphorus difluoride rPF 1.579 1.668 0.089
HN3 hydrogen azide rNN 1.133 1.221 0.088
C4H8O2 Ethyl acetate rCO 1.345 1.433 0.088
NHF2 difluoramine rHN 1.026 1.114 0.088
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.794 0.088
ArH+ Argon hydride cation rArH 1.292 1.379 0.087
SeO Selenium monoxide rSeO 1.639 1.727 0.087
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.585 0.087
BrCl Bromine monochloride rClBr 2.136 2.222 0.086
SeF4 Selenium tetrafluoride rFSe 1.771 1.857 0.086
N2 Nitrogen diatomic rNN 1.098 1.183 0.086
N2 Nitrogen diatomic rNN 1.098 1.183 0.086
N2 Nitrogen diatomic rNN 1.098 1.183 0.086
N2 Nitrogen diatomic rNN 1.098 1.183 0.086
HCOOH Formic acid rCO 1.343 1.429 0.086
CHOOCHO diformyl ether rCO 1.364 1.449 0.085
NH2SH Thiohydroxylamine rNS 1.719 1.804 0.085
NH2SH Thiohydroxylamine rNS 1.719 1.804 0.085
OH Hydroxyl radical rOH 0.970 1.055 0.085
S3 Sulfur trimer rSS 1.917 2.002 0.085
H2COO Dioxymethyl radical rCO 1.272 1.357 0.085
NF3 Nitrogen trifluoride rNF 1.365 1.449 0.085
CH2Cl chloromethyl radical rCCl 1.691 1.775 0.084
CH2Cl chloromethyl radical rCCl 1.691 1.775 0.084
NHCl2 dichloroamine rHN 1.014 1.097 0.083
HCNO fulminic acid rNO 1.199 1.282 0.083
CCl4 Carbon tetrachloride rCCl 1.767 1.849 0.082
HF Hydrogen fluoride rHF 0.917 0.999 0.082
CH3CSNH2 Ethanethioamide rCN 1.356 1.437 0.081
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.859 0.080
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.718 0.080
SeCl2 Selenium Dichloride rClSe 2.157 2.237 0.080
C3O2 Carbon suboxide rCO 1.146 1.226 0.080
LiCl lithium chloride rLiCl 2.021 1.941 -0.080
PO Phosphorus monoxide rPO 1.476 1.555 0.080
O2 Oxygen diatomic rOO 1.208 1.287 0.079
HNO3 Nitric acid rOH 0.964 1.043 0.079
LiNH2 lithium amide rLiN 1.736 1.657 -0.079
CaBr2 Calcium dibromide rCaBr 2.616 2.695 0.079
HNO Nitrosyl hydride rNO 1.209 1.288 0.079
C2H4O4 Formic acid dimer rCO 1.217 1.296 0.079
C3F6 hexafluoropropene rCC 1.513 1.592 0.079
HOSH hydrogen thioperoxide rOH 0.961 1.039 0.078
O3 Ozone rOO 1.278 1.356 0.078
HCOOH Formic acid rCO 1.343 1.421 0.078
HCOOH Formic acid rCO 1.343 1.421 0.078
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.398 0.078
CBr Carbon monobromide rCBr 1.821 1.899 0.078
BrF Bromine monofluoride rFBr 1.759 1.837 0.078
CHCl3 Chloroform rCCl 1.762 1.839 0.077
CHF3 Methane, trifluoro- rCF 1.328 1.405 0.077
OPCl Phosphorus oxychloride rPO 1.462 1.539 0.077
CH3OH Methyl alcohol rOH 0.956 1.032 0.076
C2H3NO Nitrosoethylene rNO 1.220 1.295 0.075
CF2O Carbonic difluoride rCO 1.174 1.249 0.075
SiHF3 trifluorosilane rSiF 1.563 1.637 0.074
NH2OH hydroxylamine rOH 0.962 1.036 0.074
NH2OH hydroxylamine rOH 0.962 1.036 0.074
HOI Hypoiodous acid rOH 0.967 1.041 0.074
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.575 0.074
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.575 0.074
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.802 0.073
H2O Water rOH 0.958 1.031 0.073
CF2 Difluoromethylene rCF 1.297 1.370 0.073
SFCl Sulfur chloride fluoride rFS 1.606 1.678 0.072
H2O+ water cation rOH 0.999 1.071 0.072
Si2H2 disilyne rSiSi 2.215 2.143 -0.072
CF2O Carbonic difluoride rCF 1.312 1.384 0.072
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.814 0.072
CH2ClI chloroiodomethane rCCl 1.774 1.845 0.071
CH2CHCH2F Allyl Fluoride rCC 1.480 1.551 0.071
CH2CHCH2F Allyl Fluoride rCC 1.480 1.551 0.071
NH2 Amino radical rNH 1.024 1.095 0.071
NO- nitric oxide anion rNO 1.258 1.329 0.071
C2H2N2O Furazan rNO 1.373 1.444 0.071
HOCl hypochlorous acid rOH 0.973 1.043 0.070
Si2H6 disilane rSiSi 2.320 2.251 -0.069
C2H2N2O Furazan rCN 1.303 1.372 0.069
HNCS Isothiocyanic acid rHN 0.993 1.061 0.069
SF Monosulfur monofluoride rSF 1.599 1.668 0.068
SiCl Clorosilylidyne rSiCl 2.061 2.130 0.068
SiH2F2 difluorosilane rSiF 1.576 1.644 0.068
CO2 Carbon dioxide rCO 1.162 1.230 0.068
CH2FI fluoroiodomethane rCI 2.140 2.208 0.068
CH2CHCH2F Allyl Fluoride rCC 1.480 1.548 0.068
CH2CHCH2F Allyl Fluoride rCC 1.480 1.548 0.068
CF3Br Bromotrifluoromethane rCF 1.327 1.394 0.068
HCl Hydrogen chloride rHCl 1.275 1.341 0.066
CH2Cl2 Methylene chloride rCCl 1.767 1.833 0.066
HCO Formyl radical rCH 1.080 1.146 0.066
NH2OH hydroxylamine rNH 1.016 1.082 0.066
NH2OH hydroxylamine rNH 1.016 1.082 0.066
HSiCl Chlorosilylene rSiCl 2.067 2.133 0.066
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.863 0.065
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.103 0.065
AsH Arsenic monohydride rAsH 1.535 1.470 -0.064
SiH2Cl2 dichlorosilane rSiCl 2.033 2.097 0.064
NH2SH Thiohydroxylamine rHN 1.008 1.072 0.064
NH2SH Thiohydroxylamine rHN 1.008 1.072 0.064
NH2SH Thiohydroxylamine rHN 1.008 1.072 0.064
NH2SH Thiohydroxylamine rHN 1.008 1.072 0.064
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.863 0.064
HNCNH diiminomethane rNH 1.007 1.071 0.064
CI4 tetraiodomethane rCI 2.157 2.220 0.063
CH2CHCH2F Allyl Fluoride rCC 1.488 1.551 0.063
CH2CHCH2F Allyl Fluoride rCC 1.488 1.551 0.063
OCS Carbonyl sulfide rCO 1.160 1.223 0.063
SbF3 Antimony Trifluoride rFSb 1.880 1.943 0.063
CO Carbon monoxide rCO 1.128 1.191 0.063
ClOOCl Dichlorine dioxide rOO 1.426 1.363 -0.063
NH2SH Thiohydroxylamine rHN 1.008 1.070 0.062
NH2SH Thiohydroxylamine rHN 1.008 1.070 0.062
NH2SH Thiohydroxylamine rHN 1.008 1.070 0.062
NH2SH Thiohydroxylamine rHN 1.008 1.070 0.062
CH3OCH3 Dimethyl ether rCO 1.411 1.473 0.062
HCOOH Formic acid rOH 0.972 1.034 0.062
NSe Nitrogen monoselenide rNSe 1.652 1.713 0.062
HCOOH Formic acid rOH 0.972 1.034 0.062
CH3CH2OH Ethanol rOH 0.971 1.032 0.061
CHOOCHO diformyl ether rCO 1.184 1.245 0.061
N2H4 Hydrazine rNH 1.016 1.077 0.061
CHOOCHO diformyl ether rCO 1.389 1.449 0.061
CH2CO Ketene rCO 1.162 1.222 0.060
FNO Nitrosyl fluoride rNF 1.512 1.452 -0.060
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.867 0.060
CH2CHCH2F Allyl Fluoride rCC 1.488 1.548 0.060
CH2CHCH2F Allyl Fluoride rCC 1.488 1.548 0.060
S2 Sulfur diatomic rSS 1.889 1.949 0.060
CH2NH Methanimine rNH 1.023 1.083 0.060
AsCl3 Arsenous trichloride rClAs 2.166 2.225 0.059
F2CCCF2 tetrafluoroallene rCF 1.320 1.379 0.059
GeCl Germanium monochloride rClGe 2.164 2.105 -0.059
CH2BrF Methane, bromofluoro- rCBr 1.915 1.974 0.059
HNCS Isothiocyanic acid rCN 1.207 1.266 0.059
SiF2 Silicon difluoride rFSi 1.590 1.649 0.059
HCOOH Formic acid rOH 0.972 1.031 0.059
CH Methylidyne rCH 1.120 1.179 0.059
BH3CO Borane carbonyl rCO 1.135 1.193 0.058
ClCOClCO Oxalyl chloride rCC 1.534 1.592 0.058
OCSe Carbonyl selenide rCO 1.159 1.217 0.058
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.383 0.058
HF+ hydrogen fluoride cation rHF 1.014 1.072 0.058
SiP Silicon monophosphide rSiP 2.078 2.020 -0.058
CH3CHO Acetaldehyde rCC 1.501 1.558 0.058
KrH+ Protonated Krypton rHKr 1.421 1.479 0.058
C3H6O3 1,3,5-Trioxane rCO 1.421 1.478 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.058
C2N2 Cyanogen rCN 1.154 1.211 0.057
CH2F2 Methane, difluoro- rCF 1.351 1.407 0.057
CH3CH2CHO Propanal rCC 1.509 1.565 0.056
CH(CN)3 tricyanomethane rCC 1.460 1.515 0.055
TiCl Titanium Monochloride rClTi 2.265 2.210 -0.055
NH3 Ammonia rNH 1.012 1.067 0.055
HNCNH diiminomethane rCN 1.224 1.279 0.055
S4 Sulfur tetramer rSS 1.898 1.952 0.054
S4 Sulfur tetramer rSS 1.898 1.952 0.054
CH2CHCHO Acrolein rCC 1.468 1.522 0.054
CH2CHCHO Acrolein rCC 1.468 1.522 0.054
CHF3 Methane, trifluoro- rCH 1.091 1.145 0.054
SiH3Cl chlorosilane rSiCl 2.051 2.104 0.054
C2H4O Ethylene oxide rCO 1.425 1.479 0.054
C4H8O2 Ethyl acetate rCC 1.508 1.561 0.053
AlNC Aluminum isocyanide rNC 1.163 1.216 0.053
CF Fluoromethylidyne rCF 1.276 1.329 0.053
ClCOClCO Oxalyl chloride rCO 1.182 1.235 0.053
As4 Arsenic tetramer rAsAs 2.435 2.382 -0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.052
C3H2O3 vinylene carbonate rCO 1.191 1.243 0.052
CH3CHFCH3 2-Fluoropropane rCC 1.521 1.573 0.052
CH3NH2 methyl amine rCN 1.471 1.522 0.051
KOH Potassium hydroxide rOK 2.212 2.160 -0.051
CF2CCl2 difluorodichloroethylene rCF 1.315 1.366 0.051
Br2 Bromine diatomic rBrBr 2.281 2.332 0.051
C4 Carbon tetramer rCC 1.304 1.355 0.051
SiI4 silicon tetraiodide rSiI 2.432 2.482 0.050
C3 carbon trimer rCC 1.277 1.327 0.050
C3 carbon trimer rCC 1.277 1.327 0.050
418 molecules.