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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 wB97X-D/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.244 3.159
C4H6 1-Methylcyclopropene rCH 1.087 3.469 2.382
S4 Sulfur tetramer rSS 2.155 3.103 0.948
C4H6 1-Methylcyclopropene rCC 1.476 2.292 0.816
CH3CH2SH ethanethiol rCH 1.095 1.899 0.804
CH3CH2SH ethanethiol rCH 1.095 1.897 0.802
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
CH3SO2NH2 methanesulfonamide rCN 1.207 1.790 0.583
S4 Sulfur tetramer rSS 2.155 2.677 0.522
ONNO NO dimer rNN 2.236 1.747 -0.489
C4H6 1-Methylcyclopropene rCH 1.070 1.545 0.475
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
C2H4F2 1,2-difluoroethane rCH 1.093 1.530 0.437
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
S4 Sulfur tetramer rSS 1.898 2.290 0.392
Ar2 Argon diatomic rArAr 3.758 4.149 0.391
CH2CHCH2F Allyl Fluoride rHC 1.130 1.512 0.382
CH2CHCH2F Allyl Fluoride rHC 1.130 1.507 0.377
CH3CH2SH ethanethiol rCC 1.528 1.899 0.371
CH3CH2SH ethanethiol rCC 1.528 1.897 0.369
C3H3NO Isoxazole rCH 1.075 1.442 0.367
C4H10O Methyl propyl ether rCH 1.099 1.447 0.348
S3 Sulfur trimer rSS 1.917 2.262 0.345
Ar2+ Argon diatomic cation rArAr 2.320 2.656 0.336
GaAs Gallium arsenide rGaAs 2.530 2.206 -0.324
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
C2H2+ acetylene cation rCH 1.077 1.372 0.295
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.269
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.269
C4H6 1-Methylcyclopropene rCC 1.300 1.545 0.245
OClO Chlorine dioxide rClO 1.470 1.714 0.244
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.845 0.242
CaS Calcium sulfide rSCa 2.318 2.559 0.241
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.645 0.240
C2H6O2S Dimethyl sulfone rSO 1.431 1.664 0.233
CaBr Calcium monobromide rCaBr 2.594 2.824 0.230
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.767 0.228
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.707 0.222
FSN Thiazyl fluoride rFS 1.643 1.857 0.214
KH Potassium hydride rKH 2.243 2.456 0.214
Si2H2 disilyne rSiSi 2.215 2.006 -0.210
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
SO3 Sulfur trioxide rSO 1.418 1.614 0.197
SF4 Sulfur tetrafluoride rSF 1.545 1.741 0.196
OPCl Phosphorus oxychloride rPCl 2.059 2.251 0.193
Si2H2 disilyne rSiH 1.668 1.476 -0.192
Cl2+ chlorine diatomic cation rClCl 1.892 2.083 0.191
SF6 Sulfur Hexafluoride rSF 1.561 1.752 0.191
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.228 0.190
SFCl Sulfur chloride fluoride rSCl 1.994 2.181 0.187
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.782 0.186
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
S4 Sulfur tetramer rSS 2.155 2.338 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.591 0.182
CaO Calcium monoxide rOCa 1.822 2.002 0.180
SSO Disulfur monoxide rSS 1.884 2.064 0.180
CaC Calcium monocarbide rCCa 2.302 2.478 0.177
H2S2 Disulfane rSS 2.056 2.231 0.174
HSiCl Chlorosilylene rSiCl 2.067 2.239 0.172
SiCl Clorosilylidyne rSiCl 2.061 2.233 0.171
SO2 Sulfur dioxide rSO 1.432 1.603 0.170
SSO Disulfur monoxide rSO 1.456 1.626 0.170
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
S3 Sulfur trimer rSS 1.917 2.084 0.167
SF2 sulfur difluoride rSF 1.587 1.751 0.163
S4 Sulfur tetramer rSS 1.898 2.061 0.163
SF4 Sulfur tetrafluoride rSF 1.646 1.807 0.161
NCl nitrogen monochloride rNCl 1.611 1.771 0.160
SiBr Silicon monobromide rSiBr 2.209 2.369 0.160
CaBr2 Calcium dibromide rCaBr 2.616 2.774 0.158
SFCl Sulfur chloride fluoride rFS 1.606 1.763 0.157
S2 Sulfur diatomic rSS 1.889 2.046 0.157
ClOOCl Dichlorine dioxide rOCl 1.704 1.861 0.156
PF2 Phosphorus difluoride rPF 1.579 1.734 0.155
N2 Nitrogen diatomic rNN 1.098 1.250 0.152
N2 Nitrogen diatomic rNN 1.098 1.250 0.152
PF5 Phosphorus pentafluoride rPF 1.534 1.686 0.152
AlBr Aluminum monobromide rAlBr 2.295 2.446 0.151
S2N2 Disulfur dinitride rNS 1.642 1.793 0.151
BrCl Bromine monochloride rClBr 2.136 2.286 0.150
SF Monosulfur monofluoride rSF 1.599 1.749 0.150
Si2H2 disilyne rSiH 1.668 1.520 -0.148
ClO Monochlorine monoxide rClO 1.596 1.742 0.146
S4 Sulfur tetramer rSS 1.898 2.043 0.145
HOSH hydrogen thioperoxide rSO 1.662 1.807 0.145
SiH3Cl chlorosilane rSiCl 2.051 2.194 0.144
HSiBr monobromosilylene rSiBr 2.237 2.380 0.143
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
SO Sulfur monoxide rSO 1.481 1.623 0.142
SO Sulfur monoxide rSO 1.481 1.623 0.142
GaAs Gallium arsenide rGaAs 2.530 2.389 -0.141
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
SO Sulfur monoxide rSO 1.481 1.622 0.141
SO Sulfur monoxide rSO 1.481 1.622 0.141
XeF4 Xenon tetrafluoride rFXe 1.935 2.075 0.140
IO Iodine monoxide rIO 1.868 2.007 0.140
SiF silicon monofluoride rSiF 1.604 1.743 0.138
SeF4 Selenium tetrafluoride rFSe 1.682 1.818 0.136
BrO Bromine monoxide rOBr 1.718 1.854 0.136
SiBr+ Silicon monobromide cation rSiBr 2.095 2.230 0.134
SeCl2 Selenium Dichloride rClSe 2.157 2.291 0.134
ClF Chlorine monofluoride rFCl 1.628 1.762 0.134
SiF+ silicon monofluoride cation rFSi 1.527 1.660 0.133
SiF2 Silicon difluoride rFSi 1.590 1.723 0.133
SiF3 Silicon trifluoride radical rFSi 1.565 1.695 0.130
CFCl chlorofluoromethylene rCCl 1.714 1.844 0.130
AlI Aluminum monoiodide rAlI 2.537 2.666 0.128
GeCl Germanium monochloride rClGe 2.164 2.291 0.127
SiH3F monofluorosilane rSiF 1.595 1.722 0.127
PS phosphorus sulfide rPS 1.900 2.027 0.127
SiBr4 Silicon tetrabromide rSiBr 2.183 2.309 0.126
XeF2 Xenon difluoride rFXe 1.974 2.100 0.126
SiH3Br bromosilane rSiBr 2.210 2.335 0.125
Br2 Bromine diatomic rBrBr 2.281 2.406 0.125
PF5 Phosphorus pentafluoride rFP 1.577 1.702 0.125
AsCl3 Arsenous trichloride rClAs 2.166 2.288 0.123
SO Sulfur monoxide rOS 1.500 1.623 0.123
SO Sulfur monoxide rOS 1.500 1.623 0.123
BH3PH3 borane phosphine rBP 1.937 2.059 0.122
SO Sulfur monoxide rOS 1.500 1.622 0.122
SO Sulfur monoxide rOS 1.500 1.622 0.122
SiH2F2 difluorosilane rSiF 1.576 1.697 0.122
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
HOCl hypochlorous acid rClO 1.697 1.814 0.117
NCl3 nitrogen trichloride rNCl 1.754 1.870 0.117
SO+ sulfur monoxide cation rOS 1.424 1.538 0.114
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
BrO+ Bromine monoxide cation rOBr 1.635 1.746 0.111
SiHF3 trifluorosilane rSiF 1.563 1.674 0.111
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.908 0.110
NaI Sodium Iodide rNaI 2.711 2.819 0.108
BrF Bromine monofluoride rFBr 1.759 1.866 0.107
PO Phosphorus monoxide rPO 1.476 1.582 0.107
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.885 0.106
CBr Carbon monobromide rCBr 1.821 1.927 0.106
C2H6O2S Dimethyl sulfone rCS 1.777 1.880 0.103
Si2H2 disilyne rSiSi 2.215 2.318 0.102
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
OPCl Phosphorus oxychloride rPO 1.462 1.563 0.101
SiS silicon monosulfide rSiS 1.929 2.030 0.101
SbCl3 Antimony Trichloride rSbCl 2.333 2.433 0.100
GeCl2 Germanium dichloride rClGe 2.186 2.286 0.100
SiI4 silicon tetraiodide rSiI 2.432 2.530 0.098
SeF4 Selenium tetrafluoride rFSe 1.771 1.869 0.098
AlF Aluminum monofluoride rAlF 1.654 1.752 0.098
SiC2 Silicon dicarbide rCSi 1.836 1.934 0.098
He2+ helium diatomic cation rHeHe 1.081 1.178 0.097
Se2 Selenium diatomic rSeSe 2.166 2.262 0.096
C2H4S Thiirane rCS 1.815 1.911 0.096
FSN Thiazyl fluoride rNS 1.448 1.543 0.095
As4 Arsenic tetramer rAsAs 2.435 2.530 0.095
NHCl2 dichloroamine rNCl 1.760 1.852 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 1.782 0.091
CH2Cl chloromethyl radical rCCl 1.691 1.782 0.091
SeO2 Selenium dioxide rSeO 1.607 1.698 0.091
C2H2+ acetylene cation rCC 1.253 1.342 0.089
CHFClBr fluorochlorobromomethane rCCl 1.745 1.834 0.089
CH2CHCH2F Allyl Fluoride rCF 1.370 1.458 0.088
CH2CHCH2F Allyl Fluoride rCF 1.370 1.458 0.088
CH2BrCl Methane, bromochloro- rCCl 1.755 1.843 0.088
CHFClBr fluorochlorobromomethane rCCl 1.745 1.833 0.088
SiSe Silicon Monoselenide rSiSe 2.058 2.146 0.088
SeO Selenium monoxide rSeO 1.639 1.726 0.086
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.828 0.086
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.885 0.086
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.884 0.085
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.789 0.085
TiCl Titanium Monochloride rClTi 2.265 2.349 0.084
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.812 0.083
GeBr4 Germanium tetrabromide rGeBr 2.272 2.355 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
HNCS Isothiocyanic acid rCS 1.567 1.647 0.080
CH3CH2SH ethanethiol rCS 1.820 1.899 0.079
CF2Cl2 difluorodichloromethane rCCl 1.744 1.823 0.079
CH3Cl Methyl chloride rCCl 1.785 1.864 0.079
Si2H2 disilyne rSiH 1.668 1.746 0.078
C4H8O2 Ethyl acetate rCO 1.448 1.526 0.078
CH3Cl Methyl chloride rCCl 1.785 1.863 0.078
C3H6S3 1,3,5-Trithiane rCS 1.801 1.878 0.077
CH2CHCH2F Allyl Fluoride rCF 1.370 1.447 0.077
CH2CHCH2F Allyl Fluoride rCF 1.370 1.447 0.077
CH3CH2SH ethanethiol rCS 1.820 1.897 0.077
CH2CHCH2F Allyl Fluoride rCF 1.382 1.458 0.076
CH2CHCH2F Allyl Fluoride rCF 1.382 1.458 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
CHSNH2 thioformamide rCS 1.626 1.702 0.076
CF Fluoromethylidyne rCF 1.276 1.352 0.076
CH2Cl2 Methylene chloride rCCl 1.767 1.843 0.076
ClCOClCO Oxalyl chloride rCCl 1.744 1.819 0.075
TeO Tellurium monoxide rOTe 1.825 1.900 0.075
CHCl3 Chloroform rCCl 1.762 1.837 0.075
CCl4 Carbon tetrachloride rCCl 1.767 1.842 0.075
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.780 0.074
CH2ClI chloroiodomethane rCCl 1.774 1.848 0.074
CH3SCH3 Dimethyl sulfide rCS 1.802 1.876 0.074
CF2 Difluoromethylene rCF 1.297 1.370 0.073
CH3CSNH2 Ethanethioamide rCS 1.647 1.719 0.072
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.710 0.072
GeF Germanium monofluoride rFGe 1.745 1.817 0.072
SiO Silicon monoxide rSiO 1.510 1.581 0.071
GeF+ Germanium monofluoride cation rFGe 1.665 1.736 0.071
NF3 Nitrogen trifluoride rNF 1.365 1.435 0.071
CH3CHS Thioacetaldehyde rCS 1.610 1.680 0.070
HOI Hypoiodous acid rOI 1.994 2.064 0.070
Si2H2 disilyne rSiSi 2.215 2.146 -0.069
C2H5Br Ethyl bromide rCBr 1.950 2.019 0.069
CH2BrF Methane, bromofluoro- rCBr 1.915 1.983 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
CH3SH Methanethiol rCS 1.818 1.885 0.067
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.874 0.067
CH3SH Methanethiol rCS 1.818 1.885 0.067
GeS Germanium monosulfide rSGe 2.012 2.078 0.066
HCF Fluoromethylene rCF 1.305 1.371 0.066
N2O Nitrous oxide rNO 1.184 1.250 0.065
N2O Nitrous oxide rNO 1.184 1.250 0.065
CH3CH2SH ethanethiol rSH 1.322 1.387 0.065
CH3CH2SH ethanethiol rSH 1.322 1.387 0.065
NSe Nitrogen monoselenide rNSe 1.652 1.717 0.065
NO- nitric oxide anion rNO 1.258 1.323 0.065
CH2CS Thioketene rCS 1.554 1.619 0.065
CH2CHCH2F Allyl Fluoride rCF 1.382 1.447 0.065
CH2CHCH2F Allyl Fluoride rCF 1.382 1.447 0.065
C5H6 Propellane rCC 1.596 1.661 0.065
CH3CH2SH ethanethiol rSH 1.322 1.387 0.065
CH3CH2SH ethanethiol rSH 1.322 1.387 0.065
LiBr Lithium Bromide rLiBr 2.170 2.234 0.063
CH3Br methyl bromide rCBr 1.934 1.997 0.063
GaCl Gallium monochloride rClGa 2.202 2.264 0.063
LiI Lithium Iodide rLiI 2.392 2.454 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
CH2F2 Methane, difluoro- rCF 1.351 1.413 0.062
OCS Carbonyl sulfide rCS 1.560 1.622 0.062
C2H4O Ethylene oxide rCO 1.425 1.487 0.062
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.425 0.061
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.884 0.061
CHF3 Methane, trifluoro- rCF 1.328 1.389 0.061
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
CH3F Methyl fluoride rCF 1.383 1.443 0.060
CH3F Methyl fluoride rCF 1.383 1.443 0.060
CH2FI fluoroiodomethane rCF 1.362 1.421 0.060
BF Boron monofluoride rBF 1.267 1.326 0.059
H2CS Thioformaldehyde rCS 1.611 1.670 0.059
C2H4F2 1,2-difluoroethane rCF 1.390 1.449 0.059
C2H4F2 1,2-difluoroethane rCF 1.390 1.449 0.059
CF2O Carbonic difluoride rCF 1.312 1.371 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
Si2H6 disilane rSiSi 2.320 2.379 0.059
HNO3 Nitric acid rNO 1.211 1.270 0.059
SiH+ silicon monohydride cation rSiH 1.504 1.563 0.059
PH phosphorus monohydride rPH 1.418 1.476 0.058
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.383 0.058
GeSe Germanium monoselenide rGeSe 2.135 2.192 0.058
CH3SH Methanethiol rSH 1.329 1.387 0.058
KOH Potassium hydroxide rOH 0.912 0.970 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
HS- mercapto anion rSH 1.343 1.401 0.058
CH3SH Methanethiol rSH 1.329 1.386 0.057
SiH Silylidyne rSiH 1.520 1.577 0.057
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.458 0.057
PH phosphorus monohydride rPH 1.420 1.476 0.056
SCSe Carbon sulfide selenide rCS 1.553 1.609 0.056
CH2Br2 dibromomethane rCBr 1.925 1.981 0.056
FNO2 Nitryl fluoride rNO 1.180 1.236 0.056
BClF2 Chlorodifluoroborane rBCl 1.728 1.784 0.056
GeH3F monofluorogermane rGeF 1.731 1.786 0.055
C2H4F2 1,2-difluoroethane rCF 1.390 1.445 0.055
C2H4F2 1,2-difluoroethane rCF 1.390 1.445 0.055
CH2CHF Ethene, fluoro- rCF 1.347 1.402 0.055
HCl+ hydrogen chloride cation rHCl 1.315 1.369 0.054
CBr4 Carbon tetrabromide rCBr 1.942 1.996 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
PH phosphorus monohydride rPH 1.422 1.476 0.054
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.455 0.054
CH2BrCl Methane, bromochloro- rCBr 1.928 1.982 0.054
ONNO NO dimer rNO 1.161 1.214 0.053
BCl3 Borane, trichloro- rBCl 1.742 1.794 0.052
GaBr Gallium monobromide rGaBr 2.352 2.405 0.052
PN Phosphorus mononitride rPN 1.491 1.543 0.052
C4H4Se selenophene rCSe 1.855 1.907 0.052
NO2 Nitrogen dioxide rNO 1.193 1.245 0.052
CH3SSH Hydrogen methyl disulfide rHS 1.339 1.391 0.052
NO2 Nitrogen dioxide rNO 1.193 1.245 0.052
CS2 Carbon disulfide rCS 1.554 1.606 0.052
FNO Nitrosyl fluoride rNO 1.136 1.188 0.052
N2O4 Dinitrogen tetroxide rNO 1.190 1.241 0.051
HCCBr bromoacetylene rCBr 1.792 1.843 0.051
CH3CH2SH ethanethiol rSH 1.336 1.387 0.051
CH3CH2SH ethanethiol rSH 1.336 1.387 0.051
GeF4 Germanium tetrafluoride rFGe 1.670 1.721 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.051
CH3CH2SH ethanethiol rSH 1.336 1.387 0.051
CH3CH2SH ethanethiol rSH 1.336 1.387 0.051
CH3NO2 Methane, nitro- rNO 1.224 1.274 0.050
HOSH hydrogen thioperoxide rSH 1.342 1.392 0.050
H2S Hydrogen sulfide rSH 1.336 1.386 0.050
H2S Hydrogen sulfide rSH 1.336 1.386 0.050
343 molecules.