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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 B2PLYP=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.226 3.141
C4H6 1-Methylcyclopropene rCH 1.087 3.452 2.365
S4 Sulfur tetramer rSS 2.155 3.170 1.015
HSSSH trisulfane rHS 1.344 2.260 0.916
HSSSH trisulfane rHS 1.344 2.260 0.916
CH3CH2SH ethanethiol rCH 1.095 1.912 0.817
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
C4H6 1-Methylcyclopropene rCC 1.476 2.280 0.804
S4 Sulfur tetramer rSS 2.155 2.898 0.743
S4 Sulfur tetramer rSS 2.155 2.897 0.742
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
CH3SO2NH2 methanesulfonamide rCN 1.207 1.821 0.614
C4H6 1-Methylcyclopropene rCH 1.070 1.534 0.464
Ar2 Argon diatomic rArAr 3.758 4.219 0.461
S4 Sulfur tetramer rSS 1.898 2.346 0.448
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
S3 Sulfur trimer rSS 1.917 2.323 0.406
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.990 0.387
CH3CH2SH ethanethiol rCC 1.528 1.912 0.384
CH3CH2SH ethanethiol rCC 1.528 1.909 0.381
CH2CHCH2F Allyl Fluoride rHC 1.130 1.501 0.371
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 1.452 0.353
Ar2+ Argon diatomic cation rArAr 2.320 2.653 0.333
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
CaS Calcium sulfide rSCa 2.318 2.637 0.319
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
CaO Calcium monoxide rOCa 1.822 2.107 0.285
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.310 0.280
C2H2+ acetylene cation rCH 1.077 1.348 0.271
Cl2+ chlorine diatomic cation rClCl 1.892 2.156 0.265
OClO Chlorine dioxide rClO 1.470 1.732 0.262
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.970 0.257
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
Be2 Beryllium diatomic rBeBe 2.460 2.711 0.251
SSO Disulfur monoxide rSS 1.884 2.126 0.242
OPCl Phosphorus oxychloride rPCl 2.059 2.295 0.237
C4H6 1-Methylcyclopropene rCC 1.300 1.533 0.233
Si2H2 disilyne rSiH 1.668 1.900 0.232
SFCl Sulfur chloride fluoride rSCl 1.994 2.225 0.231
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.632 0.227
CaBr Calcium monobromide rCaBr 2.594 2.819 0.226
Cl2 Chlorine diatomic rClCl 1.988 2.212 0.224
FSN Thiazyl fluoride rFS 1.643 1.866 0.223
ClOOCl Dichlorine dioxide rOCl 1.704 1.927 0.223
S2N2 Disulfur dinitride rNS 1.642 1.864 0.222
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.260 0.222
S3 Sulfur trimer rSS 1.917 2.138 0.221
SCl sulfur monochloride rSCl 1.975 2.195 0.219
SO3 Sulfur trioxide rSO 1.418 1.634 0.216
C2H6O2S Dimethyl sulfone rSO 1.431 1.645 0.214
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.752 0.213
SO2 Sulfur dioxide rSO 1.432 1.644 0.212
H2S2 Disulfane rSS 2.056 2.266 0.210
S4 Sulfur tetramer rSS 1.898 2.106 0.208
SSO Disulfur monoxide rSO 1.456 1.664 0.208
S4 Sulfur tetramer rSS 1.898 2.106 0.208
HSSSH trisulfane rSS 2.053 2.260 0.207
HSSSH trisulfane rSS 2.053 2.260 0.207
HSSSH trisulfane rSS 2.054 2.260 0.206
HSSSH trisulfane rSS 2.054 2.260 0.206
BrCl Bromine monochloride rClBr 2.136 2.339 0.203
ONNO NO dimer rNN 2.236 2.036 -0.200
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.685 0.200
SO Sulfur monoxide rSO 1.481 1.680 0.199
SO Sulfur monoxide rSO 1.481 1.680 0.199
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
Si2H2 disilyne rSiH 1.668 1.472 -0.196
S2 Sulfur diatomic rSS 1.889 2.085 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
SO+ sulfur monoxide cation rOS 1.424 1.616 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
Si2H2 disilyne rSiSi 2.215 2.025 -0.191
CaC Calcium monocarbide rCCa 2.302 2.492 0.191
Br2 Bromine diatomic rBrBr 2.281 2.470 0.189
NCl nitrogen monochloride rNCl 1.611 1.799 0.188
SF4 Sulfur tetrafluoride rSF 1.545 1.733 0.188
SiCl Clorosilylidyne rSiCl 2.061 2.243 0.182
HSiCl Chlorosilylene rSiCl 2.067 2.249 0.182
SO Sulfur monoxide rSO 1.481 1.662 0.181
SO Sulfur monoxide rSO 1.481 1.662 0.181
SO Sulfur monoxide rOS 1.500 1.680 0.180
SO Sulfur monoxide rOS 1.500 1.680 0.180
PO Phosphorus monoxide rPO 1.476 1.654 0.179
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.585 0.176
SeCl2 Selenium Dichloride rClSe 2.157 2.333 0.176
CFCl chlorofluoromethylene rCCl 1.714 1.890 0.176
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.174
NCl3 nitrogen trichloride rNCl 1.754 1.927 0.174
SF5Cl sulfur chloropentafluoride rFS 1.576 1.749 0.173
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
ClO Monochlorine monoxide rClO 1.596 1.761 0.165
SO Sulfur monoxide rOS 1.500 1.662 0.162
SO Sulfur monoxide rOS 1.500 1.662 0.162
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.161
HOSH hydrogen thioperoxide rSO 1.662 1.823 0.161
Si2H2 disilyne rSiH 1.668 1.511 -0.157
SF2 sulfur difluoride rSF 1.587 1.743 0.156
As4 Arsenic tetramer rAsAs 2.435 2.590 0.155
SiH3Cl chlorosilane rSiCl 2.051 2.202 0.152
SiBr Silicon monobromide rSiBr 2.209 2.360 0.151
F2+ flourine diatomic cation rFF 1.322 1.472 0.150
N2 Nitrogen diatomic rNN 1.098 1.247 0.149
N2 Nitrogen diatomic rNN 1.098 1.247 0.149
BrO Bromine monoxide rOBr 1.718 1.867 0.149
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
HOCl hypochlorous acid rClO 1.697 1.845 0.148
BrO Bromine monoxide rOBr 1.718 1.865 0.148
CaBr2 Calcium dibromide rCaBr 2.616 2.763 0.147
ClF Chlorine monofluoride rFCl 1.628 1.775 0.147
SFCl Sulfur chloride fluoride rFS 1.606 1.752 0.146
SF Monosulfur monofluoride rSF 1.599 1.743 0.144
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
SF4 Sulfur tetrafluoride rSF 1.646 1.788 0.142
NHCl2 dichloroamine rNCl 1.760 1.901 0.141
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.140
PF5 Phosphorus pentafluoride rPF 1.534 1.673 0.139
SiBr+ Silicon monobromide cation rSiBr 2.095 2.235 0.139
PF2 Phosphorus difluoride rPF 1.579 1.716 0.137
Se2 Selenium diatomic rSeSe 2.166 2.303 0.137
GeCl Germanium monochloride rClGe 2.164 2.300 0.136
ClNO Nitrosyl chloride rNCl 1.975 2.109 0.134
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.911 0.133
OPCl Phosphorus oxychloride rPO 1.462 1.593 0.131
HSiBr monobromosilylene rSiBr 2.237 2.367 0.130
SiF+ silicon monofluoride cation rFSi 1.527 1.654 0.127
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.925 0.127
CBr Carbon monobromide rCBr 1.821 1.947 0.126
Si2H2 disilyne rSiSi 2.215 2.341 0.126
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
SiS silicon monosulfide rSiS 1.929 2.052 0.123
P2 Phosphorus diatomic rPP 1.893 2.016 0.123
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.929 0.122
SeO2 Selenium dioxide rSeO 1.607 1.728 0.121
C2H4S Thiirane rCS 1.815 1.936 0.121
AlBr Aluminum monobromide rAlBr 2.295 2.414 0.119
SiF3 Silicon trifluoride radical rFSi 1.565 1.682 0.117
BH3PH3 borane phosphine rBP 1.937 2.053 0.116
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
SeO Selenium monoxide rSeO 1.639 1.754 0.115
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
PF5 Phosphorus pentafluoride rFP 1.577 1.691 0.114
SiF silicon monofluoride rSiF 1.604 1.718 0.114
BrO+ Bromine monoxide cation rOBr 1.635 1.748 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
SiF2 Silicon difluoride rFSi 1.590 1.702 0.112
C2H6O2S Dimethyl sulfone rCS 1.777 1.888 0.111
GeCl2 Germanium dichloride rClGe 2.186 2.297 0.111
SiH3F monofluorosilane rSiF 1.595 1.704 0.110
SiH2F2 difluorosilane rSiF 1.576 1.686 0.110
BrF Bromine monofluoride rFBr 1.759 1.867 0.108
GaCl Gallium monochloride rClGa 2.202 2.309 0.107
SiH3Br bromosilane rSiBr 2.210 2.316 0.106
NH2SH Thiohydroxylamine rNS 1.705 1.811 0.106
NH2SH Thiohydroxylamine rNS 1.705 1.811 0.106
SeF4 Selenium tetrafluoride rFSe 1.682 1.787 0.105
SiHF3 trifluorosilane rSiF 1.563 1.667 0.105
NH2SH Thiohydroxylamine rNS 1.705 1.810 0.105
NH2SH Thiohydroxylamine rNS 1.705 1.810 0.105
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.846 0.104
SiO Silicon monoxide rSiO 1.510 1.614 0.104
ClCOClCO Oxalyl chloride rCCl 1.744 1.848 0.104
CHFClBr fluorochlorobromomethane rCCl 1.745 1.848 0.103
FSN Thiazyl fluoride rNS 1.448 1.551 0.103
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.902 0.103
CHFClBr fluorochlorobromomethane rCCl 1.745 1.848 0.103
CH2BrCl Methane, bromochloro- rCCl 1.755 1.858 0.103
He2+ helium diatomic cation rHeHe 1.081 1.181 0.100
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.898 0.099
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.802 0.098
CH2Cl chloromethyl radical rCCl 1.691 1.789 0.098
CH2Cl chloromethyl radical rCCl 1.691 1.789 0.098
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.827 0.098
CH2Cl chloromethyl radical rCCl 1.691 1.788 0.097
CH2Cl chloromethyl radical rCCl 1.691 1.788 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
PN Phosphorus mononitride rPN 1.491 1.587 0.096
KH Potassium hydride rKH 2.243 2.338 0.096
SiC2 Silicon dicarbide rCSi 1.836 1.932 0.095
C2 Carbon diatomic rCC 1.243 1.338 0.095
PS phosphorus sulfide rPS 1.900 1.994 0.094
CH3Cl Methyl chloride rCCl 1.785 1.879 0.094
CH3Cl Methyl chloride rCCl 1.785 1.879 0.094
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.883 0.093
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.883 0.093
CH3CH2SH ethanethiol rCS 1.820 1.912 0.092
CF2Cl2 difluorodichloromethane rCCl 1.744 1.836 0.092
NH2SH Thiohydroxylamine rNS 1.719 1.811 0.092
NH2SH Thiohydroxylamine rNS 1.719 1.811 0.092
O3 Ozone rOO 1.278 1.370 0.092
GeS Germanium monosulfide rSGe 2.012 2.103 0.091
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.826 0.091
SiBr4 Silicon tetrabromide rSiBr 2.183 2.274 0.091
NH2SH Thiohydroxylamine rNS 1.719 1.810 0.091
NH2SH Thiohydroxylamine rNS 1.719 1.810 0.091
FNO2 Nitryl fluoride rNF 1.467 1.557 0.090
NF3 Nitrogen trifluoride rNF 1.365 1.455 0.090
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
O2- oxygen diatomic anion rOO 1.350 1.439 0.089
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.510 0.089
CH2Cl2 Methylene chloride rCCl 1.767 1.855 0.088
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.894 0.087
CH2BrF Methane, bromofluoro- rCBr 1.915 2.002 0.087
C3H6S3 1,3,5-Trithiane rCS 1.801 1.887 0.086
CH3SCH3 Dimethyl sulfide rCS 1.802 1.887 0.085
CH2CHCH2F Allyl Fluoride rCF 1.370 1.455 0.085
CH2CHCH2F Allyl Fluoride rCF 1.370 1.455 0.085
SiSe Silicon Monoselenide rSiSe 2.058 2.143 0.085
CHCl3 Chloroform rCCl 1.762 1.847 0.085
HCCCl Chloroacetylene rCCl 1.637 1.721 0.085
CCl4 Carbon tetrachloride rCCl 1.767 1.851 0.084
Si2H2 disilyne rSiH 1.668 1.752 0.084
N2O4 Dinitrogen tetroxide rNN 1.782 1.865 0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
FNO Nitrosyl fluoride rNF 1.512 1.595 0.083
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
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.720 0.082
C2H2N2O Furazan rNO 1.373 1.455 0.082
LiCl lithium chloride rLiCl 2.021 2.102 0.082
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.787 0.081
AlC Aluminum carbide rCAl 1.955 2.035 0.080
HNCS Isothiocyanic acid rCS 1.567 1.646 0.079
LiS Lithium monosulfide rLiS 2.150 2.229 0.079
CH3SH Methanethiol rCS 1.818 1.897 0.079
CH3SH Methanethiol rCS 1.818 1.897 0.079
C2H4O Ethylene oxide rCO 1.425 1.503 0.078
SiP Silicon monophosphide rSiP 2.078 2.155 0.077
CF Fluoromethylidyne rCF 1.276 1.353 0.077
FCO Carbonyl fluoride rCF 1.326 1.403 0.077
C2H5Br Ethyl bromide rCBr 1.950 2.026 0.076
CH2CHCH2F Allyl Fluoride rCF 1.370 1.446 0.076
CH2CHCH2F Allyl Fluoride rCF 1.370 1.446 0.076
C2H2+ acetylene cation rCC 1.253 1.329 0.076
O2 Oxygen diatomic rOO 1.208 1.282 0.075
O2 Oxygen diatomic rOO 1.208 1.282 0.075
CHSNH2 thioformamide rCS 1.626 1.701 0.075
CH3Br methyl bromide rCBr 1.934 2.009 0.075
CF2 Difluoromethylene rCF 1.297 1.372 0.075
AlF Aluminum monofluoride rAlF 1.654 1.728 0.074
HNO3 Nitric acid rNO 1.406 1.480 0.074
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.826 0.074
CH3CHNOH Acetaldoxime rNO 1.408 1.482 0.074
FO Oxygen monofluoride rFO 1.354 1.428 0.073
CH2CHCH2F Allyl Fluoride rCF 1.382 1.455 0.073
CH2CHCH2F Allyl Fluoride rCF 1.382 1.455 0.073
HNCS Isothiocyanic acid rCS 1.567 1.640 0.073
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
O2+ diatomic oxygen cation rOO 1.116 1.189 0.073
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.895 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
HOF Hypofluorous acid rFO 1.442 1.513 0.071
F2 Fluorine diatomic rFF 1.412 1.483 0.071
H2O2 Hydrogen peroxide rOO 1.475 1.546 0.071
H2O2 Hydrogen peroxide rOO 1.475 1.546 0.071
H2O2 Hydrogen peroxide rOO 1.475 1.546 0.071
CH3CHS Thioacetaldehyde rCS 1.610 1.680 0.070
C4H8O2 Ethyl acetate rCO 1.448 1.518 0.070
NHF2 difluoramine rNF 1.400 1.470 0.070
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.477 0.070
NO- nitric oxide anion rNO 1.258 1.328 0.070
GeF+ Germanium monofluoride cation rFGe 1.665 1.735 0.070
NS Mononitrogen monosulfide rNS 1.497 1.566 0.069
GaBr Gallium monobromide rGaBr 2.352 2.421 0.069
CH3CSNH2 Ethanethioamide rCS 1.647 1.716 0.069
GeO Germanium monoxide rOGe 1.625 1.693 0.068
GeO Germanium monoxide rOGe 1.625 1.693 0.068
CH2CS Thioketene rCS 1.554 1.621 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
HCF Fluoromethylene rCF 1.305 1.372 0.067
SeF4 Selenium tetrafluoride rFSe 1.771 1.836 0.065
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.175 -0.065
CH2NOH formaldoxime rNO 1.408 1.473 0.065
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
CH2CHCH2F Allyl Fluoride rCF 1.382 1.446 0.064
CH2CHCH2F Allyl Fluoride rCF 1.382 1.446 0.064
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.494 0.064
BF Boron monofluoride rBF 1.267 1.330 0.063
BF Boron monofluoride rBF 1.267 1.329 0.063
Si2H2 disilyne rSiSi 2.215 2.153 -0.063
CH2Br2 dibromomethane rCBr 1.925 1.987 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
OCS Carbonyl sulfide rCS 1.560 1.622 0.062
B2 Boron diatomic rBB 1.590 1.652 0.062
H2CS Thioformaldehyde rCS 1.611 1.672 0.061
CF2O Carbonic difluoride rCF 1.312 1.373 0.061
KOH Potassium hydroxide rOH 0.912 0.973 0.061
CH2F2 Methane, difluoro- rCF 1.351 1.410 0.060
B4H10 Tetraborane(10) rHB 1.315 1.256 -0.059
C5H6 Propellane rCC 1.596 1.655 0.059
GeF4 Germanium tetrafluoride rFGe 1.670 1.729 0.059
NaS Sodium sulfide rNaS 2.489 2.547 0.058
CH2BrCl Methane, bromochloro- rCBr 1.928 1.986 0.058
CH3F Methyl fluoride rCF 1.383 1.440 0.057
CH3F Methyl fluoride rCF 1.383 1.440 0.057
CHF3 Methane, trifluoro- rCF 1.328 1.386 0.057
GeSe Germanium monoselenide rGeSe 2.135 2.192 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
NaCl Sodium Chloride rNaCl 2.361 2.418 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.421 0.057
KOH Potassium hydroxide rOK 2.212 2.268 0.056
CS2 Carbon disulfide rCS 1.554 1.610 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
SCSe Carbon sulfide selenide rCS 1.553 1.609 0.056
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
B4H10 Tetraborane(10) rHB 1.484 1.429 -0.055
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.374 0.055
CSe Carbon monoselenide rCSe 1.676 1.730 0.054
CF3COOH trifluoroacetic acid rCF 1.325 1.379 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
BClF2 Chlorodifluoroborane rBCl 1.728 1.782 0.054
CH2CHF Ethene, fluoro- rCF 1.347 1.401 0.054
C3O2 Carbon suboxide rCO 1.146 1.199 0.053
NO2 Nitrogen dioxide rNO 1.193 1.247 0.053
NO2 Nitrogen dioxide rNO 1.193 1.247 0.053
C4H4Se selenophene rCSe 1.855 1.908 0.053
C3H2O3 vinylene carbonate rCO 1.364 1.417 0.053
C2H3NO Nitrosoethylene rNO 1.220 1.273 0.053
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.454 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
F2CCCF2 tetrafluoroallene rCF 1.320 1.372 0.052
CF3Br Bromotrifluoromethane rCF 1.327 1.378 0.052
CHFClBr fluorochlorobromomethane rCBr 1.928 1.979 0.051
CHFClBr fluorochlorobromomethane rCBr 1.928 1.979 0.051
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.458 0.051
CH3SeCH3 dimethylselenide rCSe 1.943 1.994 0.051
HCCF Fluoroacetylene rCF 1.279 1.330 0.051
GeH3F monofluorogermane rGeF 1.731 1.782 0.051
HS- mercapto anion rSH 1.343 1.394 0.051
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.375 0.050
SiH Silylidyne rSiH 1.520 1.570 0.050
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
Si2H6 disilane rSiSi 2.320 2.370 0.050
402 molecules.