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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.446 2.359
S4 Sulfur tetramer rSS 2.155 3.153 0.998
HSSSH trisulfane rHS 1.344 2.277 0.934
HSSSH trisulfane rHS 1.344 2.277 0.934
CH3CH2SH ethanethiol rCH 1.095 1.918 0.823
CH3CH2SH ethanethiol rCH 1.095 1.914 0.819
C4H6 1-Methylcyclopropene rCC 1.476 2.276 0.800
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
CH3SO2NH2 methanesulfonamide rCN 1.207 1.833 0.626
S4 Sulfur tetramer rSS 2.155 2.723 0.568
S4 Sulfur tetramer rSS 2.155 2.722 0.567
C4H6 1-Methylcyclopropene rCH 1.070 1.538 0.468
S4 Sulfur tetramer rSS 1.898 2.354 0.456
CH3CH2SH ethanethiol rCH 1.089 1.535 0.446
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.535 0.443
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
C2H4F2 1,2-difluoroethane rCH 1.093 1.527 0.434
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C2H4F2 1,2-difluoroethane rCH 1.093 1.518 0.425
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
S3 Sulfur trimer rSS 1.917 2.337 0.420
CH3CH2SH ethanethiol rCC 1.528 1.918 0.390
CH3CH2SH ethanethiol rCC 1.528 1.914 0.386
CH2CHCH2F Allyl Fluoride rHC 1.130 1.507 0.377
CH2CHCH2F Allyl Fluoride rHC 1.130 1.504 0.374
C4H10O Methyl propyl ether rCH 1.099 1.462 0.363
C3H3NO Isoxazole rCH 1.075 1.432 0.357
Ar2+ Argon diatomic cation rArAr 2.320 2.673 0.353
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.379 0.339
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.363 0.333
ONNO NO dimer rNN 2.236 1.905 -0.332
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
CaS Calcium sulfide rSCa 2.318 2.610 0.293
C2H2+ acetylene cation rCH 1.077 1.366 0.289
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
CH3CH2SH ethanethiol rCS 1.820 1.535 -0.285
CaO Calcium monoxide rOCa 1.822 2.101 0.279
SFCl Sulfur chloride fluoride rSCl 1.994 2.270 0.276
Cl2+ chlorine diatomic cation rClCl 1.892 2.163 0.271
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
OPCl Phosphorus oxychloride rPCl 2.059 2.318 0.259
CaBr Calcium monobromide rCaBr 2.594 2.843 0.250
SSO Disulfur monoxide rSS 1.884 2.133 0.249
CFCl chlorofluoromethylene rCCl 1.714 1.962 0.248
OClO Chlorine dioxide rClO 1.470 1.717 0.247
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.279 0.241
SCl sulfur monochloride rSCl 1.975 2.214 0.239
SCl sulfur monochloride rSCl 1.975 2.214 0.239
Cl2 Chlorine diatomic rClCl 1.988 2.225 0.237
C4H6 1-Methylcyclopropene rCC 1.300 1.536 0.236
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.839 0.236
SCl2 Sulfur dichloride rSCl 2.013 2.248 0.235
H2S2 Disulfane rSS 2.056 2.288 0.231
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.633 0.228
Si2H2 disilyne rSiH 1.668 1.895 0.227
HSSSH trisulfane rSS 2.053 2.277 0.224
HSSSH trisulfane rSS 2.053 2.277 0.224
HSSSH trisulfane rSS 2.054 2.277 0.223
HSSSH trisulfane rSS 2.054 2.277 0.223
Si2H2 disilyne rSiSi 2.215 2.002 -0.214
S3 Sulfur trimer rSS 1.917 2.130 0.213
NCl nitrogen monochloride rNCl 1.611 1.821 0.210
BrCl Bromine monochloride rClBr 2.136 2.343 0.206
Si2H2 disilyne rSiH 1.668 1.464 -0.204
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
CaBr2 Calcium dibromide rCaBr 2.616 2.811 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
S2 Sulfur diatomic rSS 1.889 2.081 0.192
ClOOCl Dichlorine dioxide rOCl 1.704 1.893 0.189
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.186
Br2 Bromine diatomic rBrBr 2.281 2.466 0.185
S4 Sulfur tetramer rSS 1.898 2.080 0.182
S4 Sulfur tetramer rSS 1.898 2.080 0.182
S2N2 Disulfur dinitride rNS 1.642 1.822 0.180
SeCl2 Selenium Dichloride rClSe 2.157 2.330 0.173
CaC Calcium monocarbide rCCa 2.302 2.474 0.173
SiBr Silicon monobromide rSiBr 2.209 2.382 0.173
HSiCl Chlorosilylene rSiCl 2.067 2.237 0.170
ClO Monochlorine monoxide rClO 1.596 1.765 0.169
CaH Calcium monohydride rCaH 2.003 2.170 0.168
SiCl Clorosilylidyne rSiCl 2.061 2.229 0.167
C2H6O2S Dimethyl sulfone rSO 1.431 1.598 0.167
Si2H2 disilyne rSiH 1.668 1.501 -0.167
SO3 Sulfur trioxide rSO 1.418 1.583 0.166
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
NCl3 nitrogen trichloride rNCl 1.754 1.916 0.162
XeF2 Xenon difluoride rFXe 1.974 2.134 0.160
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
HSiBr monobromosilylene rSiBr 2.237 2.394 0.157
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.870 0.157
CHFClBr fluorochlorobromomethane rCCl 1.745 1.901 0.156
IO Iodine monoxide rIO 1.868 2.024 0.156
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
SSO Disulfur monoxide rSO 1.456 1.611 0.155
As4 Arsenic tetramer rAsAs 2.435 2.590 0.155
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.639 0.154
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
SiBr+ Silicon monobromide cation rSiBr 2.095 2.245 0.150
SO Sulfur monoxide rSO 1.481 1.630 0.149
SO Sulfur monoxide rSO 1.481 1.630 0.149
He2+ helium diatomic cation rHeHe 1.081 1.230 0.149
N2 Nitrogen diatomic rNN 1.098 1.246 0.148
N2 Nitrogen diatomic rNN 1.098 1.246 0.148
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.927 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
NHCl2 dichloroamine rNCl 1.760 1.907 0.147
SO Sulfur monoxide rSO 1.481 1.628 0.147
SO Sulfur monoxide rSO 1.481 1.628 0.147
Se2 Selenium diatomic rSeSe 2.166 2.312 0.146
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.682 0.143
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.551 0.142
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.949 0.142
SiH3Cl chlorosilane rSiCl 2.051 2.192 0.141
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.940 0.141
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.893 0.141
SF4 Sulfur tetrafluoride rSF 1.545 1.686 0.141
XeF4 Xenon tetrafluoride rFXe 1.935 2.073 0.138
AlI Aluminum monoiodide rAlI 2.537 2.675 0.138
HOCl hypochlorous acid rClO 1.697 1.836 0.138
AlCl Aluminum monochloride rAlCl 2.130 2.268 0.138
HOSH hydrogen thioperoxide rSO 1.662 1.798 0.137
CF2Cl2 difluorodichloromethane rCCl 1.744 1.881 0.137
AsCl3 Arsenous trichloride rClAs 2.166 2.302 0.136
PS phosphorus sulfide rPS 1.900 2.036 0.136
NH2SH Thiohydroxylamine rNS 1.705 1.841 0.136
NH2SH Thiohydroxylamine rNS 1.705 1.841 0.136
SiH2Cl2 dichlorosilane rSiCl 2.033 2.169 0.136
CBr Carbon monobromide rCBr 1.821 1.956 0.136
SiH3Br bromosilane rSiBr 2.210 2.343 0.133
ClCOClCO Oxalyl chloride rCCl 1.744 1.877 0.133
FSN Thiazyl fluoride rFS 1.643 1.776 0.133
SO Sulfur monoxide rOS 1.500 1.630 0.130
SO Sulfur monoxide rOS 1.500 1.630 0.130
CH2BrCl Methane, bromochloro- rCCl 1.755 1.885 0.130
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.833 0.129
C2H6O2S Dimethyl sulfone rCS 1.777 1.906 0.129
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.927 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
SO Sulfur monoxide rOS 1.500 1.628 0.128
SO Sulfur monoxide rOS 1.500 1.628 0.128
SiI4 silicon tetraiodide rSiI 2.432 2.560 0.128
BrO Bromine monoxide rOBr 1.718 1.845 0.127
ZnCN Zinc monocyanide rCZn 1.950 1.823 -0.127
SO+ sulfur monoxide cation rOS 1.424 1.551 0.127
SbCl3 Antimony Trichloride rSbCl 2.333 2.458 0.125
ClF Chlorine monofluoride rFCl 1.628 1.753 0.125
BrO Bromine monoxide rOBr 1.718 1.843 0.125
CH2Cl chloromethyl radical rCCl 1.691 1.816 0.125
CH2Cl chloromethyl radical rCCl 1.691 1.816 0.125
SiBr4 Silicon tetrabromide rSiBr 2.183 2.306 0.123
C2H4S Thiirane rCS 1.815 1.938 0.123
NH2SH Thiohydroxylamine rNS 1.719 1.841 0.122
NH2SH Thiohydroxylamine rNS 1.719 1.841 0.122
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
SF2 sulfur difluoride rSF 1.587 1.707 0.120
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
CH2Cl chloromethyl radical rCCl 1.691 1.810 0.119
CH2Cl chloromethyl radical rCCl 1.691 1.810 0.119
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
NS Mononitrogen monosulfide rNS 1.497 1.614 0.117
CH3Cl Methyl chloride rCCl 1.785 1.900 0.115
AlBr Aluminum monobromide rAlBr 2.295 2.410 0.115
CH3Cl Methyl chloride rCCl 1.785 1.900 0.114
CH2ClI chloroiodomethane rCCl 1.774 1.888 0.114
Si2H2 disilyne rSiSi 2.215 2.329 0.113
SF5Cl sulfur chloropentafluoride rFS 1.576 1.689 0.113
GeCl Germanium monochloride rClGe 2.164 2.275 0.112
FSN Thiazyl fluoride rNS 1.448 1.560 0.112
SF6 Sulfur Hexafluoride rSF 1.561 1.672 0.111
GaAs Gallium arsenide rGaAs 2.530 2.641 0.111
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.852 0.110
GaAs Gallium arsenide rGaAs 2.530 2.640 0.110
CH2BrF Methane, bromofluoro- rCBr 1.915 2.024 0.109
BH3PH3 borane phosphine rBP 1.937 2.046 0.109
SF Monosulfur monofluoride rSF 1.599 1.707 0.107
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.702 0.106
PO Phosphorus monoxide rPO 1.476 1.582 0.106
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.894 0.104
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.894 0.104
CH2Cl2 Methylene chloride rCCl 1.767 1.869 0.102
ClNO Nitrosyl chloride rNCl 1.975 2.077 0.102
CH2FI fluoroiodomethane rCI 2.140 2.241 0.102
O2 Oxygen diatomic rOO 1.208 1.309 0.102
O2 Oxygen diatomic rOO 1.208 1.309 0.102
OH- hydroxide anion rOH 0.964 1.065 0.101
SFCl Sulfur chloride fluoride rFS 1.606 1.707 0.101
BrO+ Bromine monoxide cation rOBr 1.635 1.735 0.100
NaLi lithium sodium rLiNa 2.889 2.989 0.100
NaI Sodium Iodide rNaI 2.711 2.811 0.100
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.907 0.100
HO2 Hydroperoxy radical rOO 1.331 1.430 0.099
SiS silicon monosulfide rSiS 1.929 2.027 0.098
O3 Ozone rOO 1.278 1.376 0.098
SiP Silicon monophosphide rSiP 2.078 2.176 0.098
CH3CH2SH ethanethiol rCS 1.820 1.918 0.098
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
CH3SCH3 Dimethyl sulfide rCS 1.802 1.900 0.098
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.826 0.097
C2H2N2O Furazan rNO 1.373 1.469 0.096
NO- nitric oxide anion rNO 1.258 1.354 0.096
Si2H2 disilyne rSiSi 2.215 2.120 -0.096
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.503 0.096
HNO3 Nitric acid rNO 1.406 1.501 0.095
OPCl Phosphorus oxychloride rPO 1.462 1.556 0.094
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.893 0.094
CH3CH2SH ethanethiol rCS 1.820 1.914 0.094
Na2 Sodium diatomic rNaNa 3.079 3.172 0.094
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
N2 Nitrogen diatomic rNN 1.213 1.119 -0.094
TeO Tellurium monoxide rOTe 1.825 1.918 0.093
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
CHCl3 Chloroform rCCl 1.762 1.854 0.092
HOI Hypoiodous acid rOI 1.994 2.086 0.092
SF4 Sulfur tetrafluoride rSF 1.646 1.737 0.091
PF2 Phosphorus difluoride rPF 1.579 1.670 0.091
SiSe Silicon Monoselenide rSiSe 2.058 2.149 0.090
C3H6S3 1,3,5-Trithiane rCS 1.801 1.891 0.090
CH3SH Methanethiol rCS 1.818 1.908 0.090
CH3SH Methanethiol rCS 1.818 1.908 0.090
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.825 0.090
C2 Carbon diatomic rCC 1.243 1.331 0.088
SiC2 Silicon dicarbide rCSi 1.836 1.924 0.088
GeS Germanium monosulfide rSGe 2.012 2.100 0.088
KH Potassium hydride rKH 2.243 2.330 0.087
GeCl2 Germanium dichloride rClGe 2.186 2.273 0.087
SiF+ silicon monofluoride cation rFSi 1.527 1.613 0.087
PF5 Phosphorus pentafluoride rPF 1.534 1.620 0.086
O2- oxygen diatomic anion rOO 1.350 1.435 0.085
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
GaCl Gallium monochloride rClGa 2.202 2.286 0.084
CCl4 Carbon tetrachloride rCCl 1.767 1.851 0.084
F2+ flourine diatomic cation rFF 1.322 1.405 0.083
HOBr Hypobromous acid rBrO 1.834 1.917 0.083
KOH Potassium hydroxide rOH 0.912 0.995 0.083
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.905 0.082
P2 Phosphorus diatomic rPP 1.893 1.975 0.082
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
C5H6 Propellane rCC 1.596 1.677 0.081
C2H4O Ethylene oxide rCO 1.425 1.506 0.081
GaO Gallium monoxide rOGa 1.743 1.662 -0.081
GeBr4 Germanium tetrabromide rGeBr 2.272 2.353 0.081
FO Oxygen monofluoride rFO 1.354 1.435 0.081
GeSe Germanium monoselenide rGeSe 2.135 2.215 0.080
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.786 0.080
AlC Aluminum carbide rCAl 1.955 2.035 0.080
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.160 -0.080
BrF Bromine monofluoride rFBr 1.759 1.838 0.079
LiS Lithium monosulfide rLiS 2.150 2.229 0.079
C4H8O2 Ethyl acetate rCO 1.448 1.527 0.079
CH2NOH formaldoxime rNO 1.408 1.487 0.079
SiF3 Silicon trifluoride radical rFSi 1.565 1.643 0.078
NHF2 difluoramine rNF 1.400 1.478 0.078
LiCl lithium chloride rLiCl 2.021 2.098 0.077
B2 Boron diatomic rBB 1.590 1.666 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
NH2SH Thiohydroxylamine rNS 1.705 1.781 0.076
LiI Lithium Iodide rLiI 2.392 2.468 0.076
CI4 tetraiodomethane rCI 2.157 2.233 0.076
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
C2H2+ acetylene cation rCC 1.253 1.327 0.075
SeO Selenium monoxide rSeO 1.639 1.714 0.074
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.495 0.074
NH2OH hydroxylamine rNO 1.453 1.527 0.074
NH2OH hydroxylamine rNO 1.453 1.527 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
CF3Br Bromotrifluoromethane rCBr 1.923 1.997 0.074
NSe Nitrogen monoselenide rNSe 1.652 1.724 0.072
SiO Silicon monoxide rSiO 1.510 1.581 0.072
CHSNH2 thioformamide rCS 1.626 1.697 0.071
HNCS Isothiocyanic acid rCS 1.567 1.638 0.071
Si2H2 disilyne rSiH 1.668 1.739 0.071
SiH2F2 difluorosilane rSiF 1.576 1.646 0.070
C2H3NO Nitrosoethylene rNO 1.220 1.290 0.070
C2H5I Ethyl iodide rCI 2.151 2.220 0.069
SiH3F monofluorosilane rSiF 1.595 1.663 0.069
HNCS Isothiocyanic acid rCS 1.567 1.635 0.068
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.706 0.068
SiF silicon monofluoride rSiF 1.604 1.672 0.068
CH3Br methyl bromide rCBr 1.934 2.002 0.068
GaBr Gallium monobromide rGaBr 2.352 2.420 0.068
GaF Gallium monofluoride rFGa 1.774 1.707 -0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
SeO2 Selenium dioxide rSeO 1.607 1.674 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.067
PN Phosphorus mononitride rPN 1.491 1.558 0.067
SiHF3 trifluorosilane rSiF 1.563 1.629 0.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.496 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
HN3 hydrogen azide rNH 0.975 1.040 0.065
PF5 Phosphorus pentafluoride rFP 1.577 1.641 0.064
CH3CSNH2 Ethanethioamide rCS 1.647 1.710 0.063
CH2CHCH2F Allyl Fluoride rCF 1.370 1.433 0.063
CH2CHCH2F Allyl Fluoride rCF 1.370 1.433 0.063
CF Fluoromethylidyne rCF 1.276 1.339 0.063
HNO3 Nitric acid rNO 1.211 1.273 0.062
CF2 Difluoromethylene rCF 1.297 1.360 0.062
SeF4 Selenium tetrafluoride rFSe 1.682 1.744 0.062
CH3NO2 Methane, nitro- rNO 1.224 1.286 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
NH2SH Thiohydroxylamine rNS 1.719 1.781 0.062
CH3NO nitrosomethane rCN 1.482 1.544 0.062
HNO Nitrosyl hydride rNO 1.209 1.270 0.061
CH3CHS Thioacetaldehyde rCS 1.610 1.671 0.061
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
C2H5Br Ethyl bromide rCBr 1.950 2.010 0.060
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
FNO Nitrosyl fluoride rNO 1.136 1.196 0.060
CH2Br2 dibromomethane rCBr 1.925 1.985 0.060
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.467 0.060
CH3NO nitrosomethane rNO 1.211 1.271 0.059
CH2I2 Diiodomethane rCI 2.135 2.194 0.059
LiBr Lithium Bromide rLiBr 2.170 2.228 0.058
SiC silicon monocarbide rCSi 1.722 1.779 0.058
N2O4 Dinitrogen tetroxide rNO 1.190 1.247 0.057
NH2SH Thiohydroxylamine rSH 1.344 1.401 0.057
NH2SH Thiohydroxylamine rSH 1.344 1.401 0.057
CH2CS Thioketene rCS 1.554 1.611 0.057
C3H2O3 vinylene carbonate rCO 1.364 1.421 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HF+ hydrogen fluoride cation rHF 1.014 1.072 0.057
CH2CHCH2F Allyl Fluoride rCF 1.370 1.427 0.057
CH2CHCH2F Allyl Fluoride rCF 1.370 1.427 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.272 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
NaS Sodium sulfide rNaS 2.489 2.545 0.057
B4H10 Tetraborane(10) rHB 1.484 1.427 -0.057
HCF Fluoromethylene rCF 1.305 1.361 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
CSe Carbon monoselenide rCSe 1.676 1.732 0.056
CHFClBr fluorochlorobromomethane rCBr 1.928 1.984 0.056
CHFClBr fluorochlorobromomethane rCBr 1.928 1.984 0.056
ONNO NO dimer rNO 1.161 1.216 0.055
B4H10 Tetraborane(10) rHB 1.315 1.261 -0.054
OCS Carbonyl sulfide rCS 1.560 1.614 0.054
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
N2O Nitrous oxide rNO 1.184 1.237 0.053
N2O Nitrous oxide rNO 1.184 1.237 0.053
FCO Carbonyl fluoride rCF 1.326 1.379 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.053
HOF Hypofluorous acid rFO 1.442 1.495 0.053
HNO3 Nitric acid rNO 1.199 1.251 0.052
C2H4O4 Formic acid dimer rCO 1.217 1.269 0.052
BClF2 Chlorodifluoroborane rBCl 1.728 1.780 0.052
KrH+ Protonated Krypton rHKr 1.421 1.472 0.051
NO Nitric oxide rNO 1.154 1.205 0.051
H2CS Thioformaldehyde rCS 1.611 1.662 0.051
CH2CHCH2F Allyl Fluoride rCF 1.382 1.433 0.051
CH2CHCH2F Allyl Fluoride rCF 1.382 1.433 0.051
CH3OCH3 Dimethyl ether rCO 1.411 1.462 0.051
NH2SH Thiohydroxylamine rHS 1.351 1.401 0.050
NH2SH Thiohydroxylamine rHS 1.351 1.401 0.050
CHOOCHO diformyl ether rCO 1.364 1.414 0.050
OH Hydroxyl radical rOH 0.970 1.020 0.050
417 molecules.