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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 PBEPBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.251 3.166
C4H6 1-Methylcyclopropene rCH 1.087 3.453 2.366
S4 Sulfur tetramer rSS 2.155 3.142 0.987
C2H4O3 trioxolane124 rCN 1.303 2.286 0.982
HSSSH trisulfane rHS 1.344 2.256 0.912
HSSSH trisulfane rHS 1.344 2.256 0.912
HSSSH trisulfane rHS 1.344 2.255 0.912
HSSSH trisulfane rHS 1.344 2.255 0.912
CH3CH2SH ethanethiol rCH 1.095 1.917 0.822
CH3CH2SH ethanethiol rCH 1.095 1.912 0.817
C4H6 1-Methylcyclopropene rCC 1.476 2.289 0.813
C4H6 1-Methylcyclopropene rCH 1.087 1.838 0.751
C4H6 1-Methylcyclopropene rCH 1.098 1.791 0.693
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
CH3SO2NH2 methanesulfonamide rCN 1.207 1.872 0.665
S4 Sulfur tetramer rSS 2.155 2.760 0.605
S4 Sulfur tetramer rSS 2.155 2.759 0.604
Ne2 Neon diatomic rNeNe 3.100 2.532 -0.568
C4H6 1-Methylcyclopropene rCH 1.070 1.534 0.464
Al2 Aluminum diatomic rAlAl 2.701 3.161 0.459
Ar2+ Argon diatomic cation rArAr 2.320 2.769 0.449
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
S4 Sulfur tetramer rSS 1.898 2.335 0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
C2H4F2 1,2-difluoroethane rCH 1.093 1.521 0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.521 0.428
C4H10O Methyl propyl ether rCC 1.530 1.105 -0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.508 0.415
C2H4F2 1,2-difluoroethane rCH 1.093 1.508 0.415
C4H6 1-Methylcyclopropene rCC 1.515 1.101 -0.414
HClO4 perchloric acid rOCl 1.641 2.030 0.389
CH3CH2SH ethanethiol rCC 1.528 1.917 0.389
S3 Sulfur trimer rSS 1.917 2.304 0.387
CH3CH2SH ethanethiol rCC 1.528 1.912 0.384
CH2CHCH2F Allyl Fluoride rHC 1.130 1.500 0.370
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.409 0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
C3H3NO Isoxazole rCH 1.075 1.432 0.357
C4H10O Methyl propyl ether rCH 1.099 1.453 0.354
Mg2 Magnesium diatomic rMgMg 3.891 3.537 -0.354
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.956 0.353
CaO Calcium monoxide rOCa 1.822 2.142 0.320
CaO Calcium monoxide rOCa 1.822 2.142 0.320
ClOOCl Dichlorine dioxide rOCl 1.704 2.017 0.313
CaS Calcium sulfide rSCa 2.318 2.626 0.308
HClO4 perchloric acid rOCl 1.404 1.704 0.300
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.326 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.296
Be2 Beryllium diatomic rBeBe 2.460 2.165 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
ONNO NO dimer rNN 2.236 1.951 -0.286
HClO4 perchloric acid rOCl 1.414 1.694 0.280
C2H2+ acetylene cation rCH 1.077 1.356 0.279
SOCl2 thionyl chloride rSCl 2.076 2.353 0.277
OClO Chlorine dioxide rClO 1.470 1.743 0.273
CaCl calcium monochloride rClCa 2.437 2.692 0.255
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
SO2F2 Sulfuryl fluoride rFS 1.530 1.782 0.252
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.651 0.246
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.958 0.245
ClF5 chlorinepentafluoride rFCl 1.650 1.885 0.235
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.773 0.234
C4H6 1-Methylcyclopropene rCC 1.300 1.531 0.231
SFCl Sulfur chloride fluoride rSCl 1.994 2.225 0.231
OPCl Phosphorus oxychloride rPCl 2.059 2.283 0.224
CaBr Calcium monobromide rCaBr 2.594 2.818 0.224
FSSF Difluorodisulfane rSS 1.890 2.114 0.224
FSN Thiazyl fluoride rFS 1.643 1.866 0.223
SSO Disulfur monoxide rSS 1.884 2.106 0.221
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
F2SO Thionyl Fluoride rFS 1.585 1.802 0.217
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.254 0.216
SCl2 Sulfur dichloride rSCl 2.013 2.229 0.216
SCl2 Sulfur dichloride rSCl 2.013 2.229 0.216
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
C2H6O2S Dimethyl sulfone rSO 1.431 1.646 0.215
SO3 Sulfur trioxide rSO 1.418 1.632 0.214
Si2H2 disilyne rSiH 1.668 1.882 0.214
BrF5 bromine pentafluoride rFBr 1.689 1.901 0.212
SCl sulfur monochloride rSCl 1.975 2.186 0.211
CaC Calcium monocarbide rCCa 2.302 2.512 0.210
SCl sulfur monochloride rSCl 1.975 2.186 0.210
KrF2 Krypton difluoride rFKr 1.875 2.082 0.207
Cu2 Copper diatomic rCuCu 2.220 2.015 -0.205
H2S2 Disulfane rSS 2.056 2.260 0.204
CH3OCl methyl hypochlorite rOCl 1.674 1.877 0.203
HSSSH trisulfane rSS 2.053 2.256 0.203
HSSSH trisulfane rSS 2.053 2.256 0.203
HSSSH trisulfane rSS 2.053 2.255 0.202
HSSSH trisulfane rSS 2.053 2.255 0.202
B2 Boron diatomic rBB 1.590 1.388 -0.202
HSSSH trisulfane rSS 2.054 2.256 0.202
HSSSH trisulfane rSS 2.054 2.256 0.202
SO2 Sulfur dioxide rSO 1.432 1.634 0.202
HSSSH trisulfane rSS 2.054 2.255 0.202
HSSSH trisulfane rSS 2.054 2.255 0.202
S3 Sulfur trimer rSS 1.917 2.118 0.201
S3 Sulfur trimer rSS 1.917 2.118 0.201
S2N2 Disulfur dinitride rNS 1.642 1.842 0.200
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
SSO Disulfur monoxide rSO 1.456 1.652 0.195
SF6 Sulfur Hexafluoride rSF 1.561 1.756 0.195
Si2H2 disilyne rSiSi 2.215 2.023 -0.193
SF5Cl sulfur chloropentafluoride rFS 1.576 1.767 0.191
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.676 0.191
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.786 0.190
CFCl chlorofluoromethylene rCCl 1.714 1.903 0.189
He2+ helium diatomic cation rHeHe 1.081 1.269 0.188
He2+ helium diatomic cation rHeHe 1.081 1.269 0.188
S2 Sulfur diatomic rSS 1.889 2.076 0.187
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
CaH Calcium monohydride rCaH 2.003 2.187 0.184
CaH Calcium monohydride rCaH 2.003 2.187 0.184
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.593 0.184
Si2H2 disilyne rSiH 1.668 1.486 -0.182
S2 Sulfur diatomic rSS 1.889 2.071 0.182
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
F2SO Thionyl Fluoride rOS 1.413 1.594 0.181
BrF3 Bromine trifluoride rFBr 1.721 1.902 0.181
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
HSiCl Chlorosilylene rSiCl 2.067 2.246 0.179
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
NCl3 nitrogen trichloride rNCl 1.754 1.931 0.177
NCl3 nitrogen trichloride rNCl 1.754 1.931 0.177
PCl phosphorus chloride rPCl 2.018 2.195 0.177
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rSO 1.481 1.657 0.176
SiCl Clorosilylidyne rSiCl 2.061 2.236 0.175
HOSH hydrogen thioperoxide rSO 1.662 1.836 0.175
SeCl2 Selenium Dichloride rClSe 2.157 2.331 0.174
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
S4 Sulfur tetramer rSS 1.898 2.071 0.173
S4 Sulfur tetramer rSS 1.898 2.070 0.172
SF2 sulfur difluoride rSF 1.587 1.760 0.172
SF2 sulfur difluoride rSF 1.587 1.760 0.172
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
CaF Calcium monofluoride rFCa 1.967 2.137 0.170
FSSF Difluorodisulfane rFS 1.635 1.805 0.170
ClO Monochlorine monoxide rClO 1.596 1.765 0.169
S2+ sulfur diatomic cation rSS 1.825 1.992 0.167
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
PO- phosphorus monoxide anion rOP 1.540 1.705 0.165
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.520 0.161
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
SFCl Sulfur chloride fluoride rFS 1.606 1.766 0.160
PF5 Phosphorus pentafluoride rPF 1.534 1.694 0.160
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
HOCl hypochlorous acid rClO 1.697 1.855 0.158
AlCl Aluminum monochloride rAlCl 2.130 2.288 0.158
ClF Chlorine monofluoride rFCl 1.628 1.785 0.157
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
BrF5 bromine pentafluoride rFBr 1.774 1.931 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
NBr nitrogen monobromide rNBr 1.765 1.921 0.156
SF Monosulfur monofluoride rSF 1.599 1.755 0.156
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
NHCl2 dichloroamine rNCl 1.760 1.915 0.155
BrO Bromine monoxide rOBr 1.718 1.873 0.155
PF2 Phosphorus difluoride rPF 1.579 1.734 0.155
Ne2+ Neon diatomic cation rNeNe 1.765 1.919 0.154
PBr3 Phosphorus tribromide rPBr 2.220 2.373 0.153
BrO Bromine monoxide rOBr 1.718 1.870 0.153
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
HCCl Chloromethylene rCCl 1.696 1.846 0.150
KCl Potassium Chloride rKCl 2.667 2.816 0.150
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
SiH3Cl chlorosilane rSiCl 2.051 2.200 0.149
PF phosphorus monofluoride rFP 1.593 1.740 0.148
CaBr2 Calcium dibromide rCaBr 2.616 2.761 0.145
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.923 0.144
SiF+ silicon monofluoride cation rFSi 1.527 1.670 0.144
SiF+ silicon monofluoride cation rFSi 1.527 1.670 0.144
AsCl3 Arsenous trichloride rClAs 2.166 2.309 0.144
SiBr Silicon monobromide rSiBr 2.209 2.352 0.143
PS phosphorus sulfide rPS 1.900 2.043 0.143
BrF3 Bromine trifluoride rFBr 1.810 1.953 0.143
Si2H2 disilyne rSiH 1.668 1.528 -0.140
SiBr+ Silicon monobromide cation rSiBr 2.095 2.235 0.140
BrO+ Bromine monoxide cation rOBr 1.635 1.775 0.140
SeS Selenium monosulfide rSSe 2.037 2.176 0.139
PO Phosphorus monoxide rPO 1.476 1.615 0.139
PO Phosphorus monoxide rPO 1.476 1.614 0.138
N2 Nitrogen diatomic rNN 1.098 1.236 0.138
N2 Nitrogen diatomic rNN 1.098 1.236 0.138
SiF3 Silicon trifluoride radical rFSi 1.565 1.702 0.137
As4 Arsenic tetramer rAsAs 2.435 2.572 0.137
SeF4 Selenium tetrafluoride rFSe 1.682 1.817 0.135
C2H6O2S Dimethyl sulfone rCS 1.777 1.912 0.135
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
PF5 Phosphorus pentafluoride rFP 1.577 1.710 0.133
P2+ phosphorus diatomic cation rPP 1.986 2.118 0.132
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.939 0.132
GeCl Germanium monochloride rClGe 2.164 2.296 0.132
CaOH Calcium monohydroxide rOCa 1.976 2.108 0.132
GeCl Germanium monochloride rClGe 2.164 2.295 0.132
OPCl Phosphorus oxychloride rPO 1.462 1.594 0.132
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.930 0.131
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.928 0.130
SiF silicon monofluoride rSiF 1.604 1.734 0.130
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.927 0.129
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
HSiBr monobromosilylene rSiBr 2.237 2.363 0.126
Se2 Selenium diatomic rSeSe 2.166 2.292 0.126
NS Mononitrogen monosulfide rNS 1.497 1.623 0.126
SiH2F2 difluorosilane rSiF 1.576 1.701 0.125
SiH3F monofluorosilane rSiF 1.595 1.718 0.124
CO Carbon monoxide rCO 1.128 1.251 0.123
Si2 Silicon diatomic rSiSi 2.246 2.124 -0.122
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
Si2H2 disilyne rSiSi 2.215 2.337 0.121
CBr Carbon monobromide rCBr 1.821 1.942 0.121
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
SiHF3 trifluorosilane rSiF 1.563 1.683 0.121
Ar2 Argon diatomic rArAr 3.758 3.878 0.120
NH2SH Thiohydroxylamine rNS 1.705 1.825 0.120
NH2SH Thiohydroxylamine rNS 1.705 1.825 0.120
NH2SH Thiohydroxylamine rNS 1.705 1.825 0.120
NH2SH Thiohydroxylamine rNS 1.705 1.825 0.120
LiK Lithium Potassium rLiK 3.270 3.389 0.119
SiS silicon monosulfide rSiS 1.929 2.048 0.119
ClNO Nitrosyl chloride rNCl 1.975 2.092 0.117
CHF2Cl difluorochloromethane rCCl 1.747 1.864 0.117
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
AlBr Aluminum monobromide rAlBr 2.295 2.410 0.115
SiP Silicon monophosphide rSiP 2.078 2.192 0.115
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.851 0.115
SeO2 Selenium dioxide rSeO 1.607 1.721 0.114
SeO Selenium monoxide rSeO 1.639 1.753 0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
ClOOCl Dichlorine dioxide rOO 1.426 1.313 -0.112
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
SeO Selenium monoxide rSeO 1.639 1.751 0.111
SeO Selenium monoxide rSeO 1.639 1.751 0.111
C2H4S Thiirane rCS 1.815 1.926 0.111
CHFClBr fluorochlorobromomethane rCCl 1.745 1.855 0.110
CHFClBr fluorochlorobromomethane rCCl 1.745 1.855 0.110
KBr Potassium Bromide rKBr 2.821 2.931 0.110
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.516 0.109
NF3 Nitrogen trifluoride rNF 1.365 1.473 0.108
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.904 0.108
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.904 0.108
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.904 0.108
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.904 0.108
ClCOClCO Oxalyl chloride rCCl 1.744 1.851 0.107
NH2SH Thiohydroxylamine rNS 1.719 1.825 0.106
NH2SH Thiohydroxylamine rNS 1.719 1.825 0.106
NH2SH Thiohydroxylamine rNS 1.719 1.825 0.106
NH2SH Thiohydroxylamine rNS 1.719 1.825 0.106
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.904 0.105
GaCl Gallium monochloride rClGa 2.202 2.306 0.104
CH2BrF Methane, bromofluoro- rCBr 1.915 2.018 0.103
SiO Silicon monoxide rSiO 1.510 1.613 0.103
CF2Cl2 difluorodichloromethane rCCl 1.744 1.847 0.103
SiH3Br bromosilane rSiBr 2.210 2.313 0.103
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.845 0.103
P2 Phosphorus diatomic rPP 1.893 1.996 0.103
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.898 0.102
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.898 0.102
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.898 0.102
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.898 0.102
HNO3 Nitric acid rNO 1.406 1.508 0.102
AsF5 Arsenic pentafluoride rAsF 1.656 1.757 0.101
SiC2 Silicon dicarbide rCSi 1.836 1.938 0.101
N2O4 Dinitrogen tetroxide rNN 1.782 1.883 0.101
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.805 0.101
F2+ flourine diatomic cation rFF 1.322 1.423 0.101
F2+ flourine diatomic cation rFF 1.322 1.423 0.101
CH2BrCl Methane, bromochloro- rCCl 1.755 1.855 0.100
N2O3 Dinitrogen trioxide rNN 1.864 1.964 0.100
Si2H2 disilyne rSiH 1.668 1.767 0.099
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.880 0.098
CH3CH2SH ethanethiol rCS 1.820 1.917 0.097
C2 Carbon diatomic rCC 1.243 1.338 0.096
C2 Carbon diatomic rCC 1.243 1.338 0.096
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.823 0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
FNO2 Nitryl fluoride rNF 1.467 1.562 0.095
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.823 0.094
CH3CH2SH ethanethiol rCS 1.820 1.912 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.827 0.092
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.882 0.092
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.882 0.092
AlF Aluminum monofluoride rAlF 1.654 1.745 0.091
NS+ nitrogen sulfide cation rNS 1.440 1.531 0.091
SiBr4 Silicon tetrabromide rSiBr 2.183 2.273 0.090
SeF4 Selenium tetrafluoride rFSe 1.771 1.861 0.090
H2O3 Hydrogen trioxide rOO 1.428 1.518 0.090
CH3Cl Methyl chloride rCCl 1.785 1.875 0.090
CH3Cl Methyl chloride rCCl 1.785 1.875 0.090
KH Potassium hydride rKH 2.243 2.332 0.089
KH Potassium hydride rKH 2.243 2.332 0.089
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.854 0.089
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.841 0.089
CH2Cl2 Methylene chloride rCCl 1.767 1.856 0.089
CF2 Difluoromethylene rCF 1.297 1.386 0.088
C3H6S3 1,3,5-Trithiane rCS 1.801 1.889 0.088
GeS Germanium monosulfide rSGe 2.012 2.099 0.087
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.823 0.087
Li2 Lithium diatomic rLiLi 2.673 2.760 0.087
CH2O2 Dioxirane rOO 1.516 1.603 0.087
CH2CHCH2F Allyl Fluoride rCF 1.370 1.457 0.087
CH2CHCH2F Allyl Fluoride rCF 1.370 1.457 0.087
CHCl3 Chloroform rCCl 1.762 1.849 0.087
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.893 0.086
CCl4 Carbon tetrachloride rCCl 1.767 1.853 0.086
NHF2 difluoramine rNF 1.400 1.486 0.086
CH3SCH3 Dimethyl sulfide rCS 1.802 1.888 0.086
GeF+ Germanium monofluoride cation rFGe 1.665 1.751 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlC Aluminum carbide rCAl 1.955 2.040 0.085
FO Oxygen monofluoride rFO 1.354 1.438 0.084
NeH+ neon hydrogen cation rNeH 0.991 1.074 0.083
FNO Nitrosyl fluoride rNF 1.512 1.595 0.083
CF Fluoromethylidyne rCF 1.276 1.359 0.083
K2 Potassium diatomic rKK 3.905 3.988 0.083
AlN Aluminum nitride rNAl 1.786 1.869 0.082
AlN Aluminum nitride rNAl 1.786 1.869 0.082
N2 Nitrogen diatomic rNN 1.213 1.130 -0.082
N2 Nitrogen diatomic rNN 1.213 1.130 -0.082
N2 Nitrogen diatomic rNN 1.213 1.130 -0.082
N2 Nitrogen diatomic rNN 1.213 1.130 -0.082
AsF3 Arsenic trifluoride rAsF 1.706 1.788 0.082
SiSe Silicon Monoselenide rSiSe 2.058 2.140 0.082
C2H2N2O Furazan rNO 1.373 1.455 0.082
NSe Nitrogen monoselenide rNSe 1.652 1.733 0.081
O2- oxygen diatomic anion rOO 1.350 1.431 0.081
O2- oxygen diatomic anion rOO 1.350 1.431 0.081
PN Phosphorus mononitride rPN 1.491 1.572 0.081
FCO Carbonyl fluoride rCF 1.326 1.406 0.080
BeCl2 Beryllium chloride rBeCl 1.750 1.830 0.080
CH3SH Methanethiol rCS 1.818 1.897 0.079
CF2 Difluoromethylene rCF 1.297 1.377 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
CH3SH Methanethiol rCS 1.818 1.897 0.079
LiCl lithium chloride rLiCl 2.021 2.100 0.079
C2H5Br Ethyl bromide rCBr 1.950 2.029 0.079
C2H5Br Ethyl bromide rCBr 1.950 2.029 0.079
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.784 0.078
AsF Arsenic monofluoride rFAs 1.736 1.814 0.078
LiS Lithium monosulfide rLiS 2.150 2.228 0.078
H2O2 Hydrogen peroxide rOO 1.475 1.553 0.078
H2O2 Hydrogen peroxide rOO 1.475 1.553 0.078
H2O2 Hydrogen peroxide rOO 1.475 1.553 0.078
C2H2+ acetylene cation rCC 1.253 1.330 0.077
HO2 Hydroperoxy radical rOO 1.331 1.408 0.077
GeF4 Germanium tetrafluoride rFGe 1.670 1.747 0.077
BrNO Nitrosyl bromide rNBr 2.140 2.216 0.076
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.858 0.076
CH3CHNOH Acetaldoxime rNO 1.408 1.484 0.076
GeF4 Germanium tetrafluoride rFGe 1.670 1.746 0.076
HOF Hypofluorous acid rFO 1.442 1.518 0.076
CH2CHCH2F Allyl Fluoride rCF 1.370 1.445 0.075
CH2CHCH2F Allyl Fluoride rCF 1.370 1.445 0.075
CH2CHCH2F Allyl Fluoride rCF 1.382 1.457 0.075
CH2CHCH2F Allyl Fluoride rCF 1.382 1.457 0.075
CH3Br methyl bromide rCBr 1.934 2.008 0.074
CH3Br methyl bromide rCBr 1.934 2.008 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
CHSNH2 thioformamide rCS 1.626 1.700 0.074
C2H4O Ethylene oxide rCO 1.425 1.499 0.074
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
F2 Fluorine diatomic rFF 1.412 1.485 0.073
C3F8 perfluoropropane rCF 1.330 1.403 0.073
NO- nitric oxide anion rNO 1.258 1.330 0.072
AlH+ aluminum monohydride cation rAlH 1.602 1.674 0.072
CH3CHS Thioacetaldehyde rCS 1.610 1.682 0.072
HNCS Isothiocyanic acid rCS 1.567 1.638 0.072
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.895 0.072
MgCl2 Magnesium dichloride rMgCl 2.180 2.252 0.072
HFCO formyl fluoride rCF 1.338 1.410 0.072
O2 Oxygen diatomic rOO 1.208 1.279 0.071
C4H8O2 Ethyl acetate rCO 1.448 1.519 0.071
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.708 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
SiH Silylidyne rSiH 1.520 1.591 0.071
SiH Silylidyne rSiH 1.520 1.590 0.070
SiH+ silicon monohydride cation rSiH 1.504 1.574 0.070
SiH+ silicon monohydride cation rSiH 1.504 1.574 0.070
NH2F monofluoroamine rNF 1.433 1.503 0.070
KOH Potassium hydroxide rOH 0.912 0.982 0.070
CH3CSNH2 Ethanethioamide rCS 1.647 1.717 0.070
BF Boron monofluoride rBF 1.267 1.336 0.069
O3 Ozone rOO 1.278 1.347 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
B2 Boron diatomic rBB 1.590 1.659 0.069
KOH Potassium hydroxide rOK 2.212 2.280 0.069
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
Si2H2 disilyne rSiSi 2.215 2.148 -0.068
HCF Fluoromethylene rCF 1.305 1.372 0.067
CF2O Carbonic difluoride rCF 1.312 1.379 0.067
HCF Fluoromethylene rCF 1.305 1.372 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
BBr Boron monobromide rBBr 1.888 1.955 0.067
O2 Oxygen diatomic rOO 1.208 1.274 0.067
CH2O2 Dioxirane rCO 1.388 1.455 0.067
GaBr Gallium monobromide rGaBr 2.352 2.419 0.067
HNCS Isothiocyanic acid rCS 1.567 1.633 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
PH phosphorus monohydride rPH 1.418 1.484 0.066
CH2CS Thioketene rCS 1.554 1.620 0.066
GeF2 Germanium difluoride rGeCl 1.732 1.797 0.065
CHFClBr fluorochlorobromomethane rCBr 1.928 1.993 0.065
PH phosphorus monohydride rPH 1.418 1.483 0.065
HCCl Chloromethylene rCCl 1.696 1.761 0.065
CH2NOH formaldoxime rNO 1.408 1.473 0.065
SiC silicon monocarbide rCSi 1.722 1.787 0.065
CHF3 Methane, trifluoro- rCF 1.328 1.393 0.065
CHFClBr fluorochlorobromomethane rCBr 1.928 1.993 0.065
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.412 0.064
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.412 0.064
HSiBr monobromosilylene rSiH 1.518 1.582 0.064
GeF Germanium monofluoride rFGe 1.745 1.810 0.064
SiH2 silicon dihydride rSiH 1.514 1.578 0.064
GeH3F monofluorogermane rGeF 1.731 1.795 0.064
CH2F2 Methane, difluoro- rCF 1.351 1.415 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
PH phosphorus monohydride rPH 1.420 1.484 0.064
GeF Germanium monofluoride rFGe 1.745 1.809 0.063
CH2CHCH2F Allyl Fluoride rCF 1.382 1.445 0.063
CH2CHCH2F Allyl Fluoride rCF 1.382 1.445 0.063
PH phosphorus monohydride rPH 1.420 1.483 0.063
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.177 -0.063
GeO Germanium monoxide rOGe 1.625 1.688 0.063
GeO Germanium monoxide rOGe 1.625 1.688 0.063
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
CH2BrCl Methane, bromochloro- rCBr 1.928 1.991 0.063
C3H2O3 vinylene carbonate rCO 1.364 1.426 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.426 0.062
BH3PH3 borane phosphine rBP 1.937 1.999 0.062
AsF5 Arsenic pentafluoride rAsF 1.711 1.773 0.062
CH3SH Methanethiol rSH 1.329 1.391 0.062
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
CH3SH Methanethiol rSH 1.329 1.390 0.061
PH phosphorus monohydride rPH 1.422 1.484 0.061
PH phosphorus monohydride rPH 1.422 1.483 0.061
HS- mercapto anion rSH 1.343 1.404 0.061
HS- mercapto anion rSH 1.343 1.404 0.061
CuF Copper monofluoride rCuF 1.745 1.684 -0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.385 0.060
CHBr3 bromoform rCBr 1.924 1.984 0.060
H2CS Thioformaldehyde rCS 1.611 1.670 0.059
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
AlNC Aluminum isocyanide rAlN 1.855 1.914 0.059
C2H4O4 Formic acid dimer rCO 1.217 1.276 0.059
CH3SSH Hydrogen methyl disulfide rHS 1.339 1.397 0.058
COBr2 Carbonic dibromide rCBr 1.917 1.975 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.488 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
OCS Carbonyl sulfide rCS 1.560 1.618 0.058
HSiCl Chlorosilylene rSiH 1.525 1.583 0.058
C4H8O2 1,3-Dioxane rCO 1.393 1.451 0.058
HOSH hydrogen thioperoxide rSH 1.342 1.399 0.057
CF3Br Bromotrifluoromethane rCBr 1.923 1.981 0.057
CF3Br Bromotrifluoromethane rCBr 1.923 1.981 0.057
F2CCCF2 tetrafluoroallene rCF 1.320 1.377 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.056
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
CHOOCHO diformyl ether rCO 1.364 1.420 0.056
NaS Sodium sulfide rNaS 2.489 2.545 0.056
DS Mercapto-d rSD 1.341 1.397 0.056
HCS+ Thioformyl cation rCS 1.478 1.534 0.056
HS Mercapto radical rSH 1.341 1.397 0.056
CH3F Methyl fluoride rCF 1.383 1.439 0.056
CH3F Methyl fluoride rCF 1.383 1.439 0.056
NaCl Sodium Chloride rNaCl 2.361 2.417 0.056
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.381 0.056
NH2OH hydroxylamine rNO 1.453 1.509 0.056
BClF2 Chlorodifluoroborane rBCl 1.728 1.784 0.056
NH2OH hydroxylamine rNO 1.453 1.509 0.056
CH3SeCH3 dimethylselenide rCSe 1.943 1.998 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
GeSe Germanium monoselenide rGeSe 2.135 2.190 0.055
MgH magnesium monohydride rMgH 1.730 1.785 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.923 0.055
CSe Carbon monoselenide rCSe 1.676 1.731 0.055
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.462 0.055
HSSSH trisulfane rHS 1.344 1.398 0.055
HSSSH trisulfane rHS 1.344 1.398 0.055
AlN Aluminum nitride rNAl 1.786 1.732 -0.055
SCSe Carbon sulfide selenide rCS 1.553 1.608 0.055
CS2 Carbon disulfide rCS 1.554 1.608 0.054
CSe Carbon monoselenide rCSe 1.676 1.731 0.054
H2S2 Disulfane rSH 1.342 1.396 0.054
CH2PH Phosphaethene rPH 1.420 1.474 0.054
CH2PH Phosphaethene rPH 1.420 1.474 0.054
C6F6 hexafluorobenzene rCF 1.325 1.379 0.054
C2H5F fluoroethane rCF 1.398 1.452 0.054
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.455 0.054
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.054
B4H10 Tetraborane(10) rHB 1.484 1.430 -0.054
C2H3NO Nitrosoethylene rNO 1.220 1.273 0.053
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.412 0.053
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.412 0.053
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.412 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
Li2+ lithium diatomic cation rLiLi 3.112 3.165 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
C4H4Se selenophene rCSe 1.855 1.908 0.053
HSSSH trisulfane rHS 1.344 1.396 0.053
HSSSH trisulfane rHS 1.344 1.396 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
H2S Hydrogen sulfide rSH 1.336 1.388 0.053
H2S Hydrogen sulfide rSH 1.336 1.388 0.053
D2S Hydrogen sulfide-d2 rDS 1.336 1.389 0.052
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 1.984 0.052
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
CF2CCl2 difluorodichloroethylene rCF 1.315 1.367 0.052
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
NaK Sodium Potassium rNaK 3.589 3.537 -0.052
CH2CHF Ethene, fluoro- rCF 1.347 1.399 0.052
ArH+ Argon hydride cation rArH 1.292 1.344 0.052
ArH+ Argon hydride cation rArH 1.292 1.344 0.052
HCO Formyl radical rCH 1.080 1.131 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
GeBr4 Germanium tetrabromide rGeBr 2.272 2.323 0.051
PH+ phosphorus monohydride cation rPH 1.435 1.486 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
CFCl chlorofluoromethylene rCF 1.320 1.370 0.050
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.050
MgH+ magnesium monohydride cation rMgH 1.652 1.702 0.050
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.050
628 molecules.