return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 B3LYP/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.287 3.202
C4H6 1-Methylcyclopropene rCH 1.087 3.503 2.416
Ar2 Argon diatomic rArAr 3.758 4.795 1.037
S4 Sulfur tetramer rSS 2.155 3.162 1.007
C2H4O3 trioxolane124 rCN 1.303 2.303 1.000
HSSSH trisulfane rHS 1.344 2.262 0.919
HSSSH trisulfane rHS 1.344 2.262 0.919
HSSSH trisulfane rHS 1.344 2.262 0.918
HSSSH trisulfane rHS 1.344 2.262 0.918
C4H6 1-Methylcyclopropene rCC 1.476 2.311 0.835
CH3CH2SH ethanethiol rCH 1.095 1.924 0.829
CH3CH2SH ethanethiol rCH 1.095 1.924 0.829
CH3CH2SH ethanethiol rCH 1.095 1.922 0.827
C4H6 1-Methylcyclopropene rCH 1.087 1.846 0.759
C4H6 1-Methylcyclopropene rCH 1.098 1.796 0.698
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
CH3SO2NH2 methanesulfonamide rCN 1.207 1.837 0.630
S4 Sulfur tetramer rSS 2.155 2.754 0.599
C4H6 1-Methylcyclopropene rCH 1.070 1.562 0.492
Al2 Aluminum diatomic rAlAl 2.701 3.162 0.461
CH3CH2SH ethanethiol rCH 1.089 1.549 0.460
CH3CH2SH ethanethiol rCH 1.089 1.549 0.460
CH3CH2SH ethanethiol rCH 1.089 1.549 0.460
C4H4N2 Succinonitrile rCC 1.561 1.102 -0.459
CH3CH2SH ethanethiol rCH 1.092 1.549 0.457
CH3CH2SH ethanethiol rCH 1.092 1.549 0.457
CH3CH2SH ethanethiol rCH 1.092 1.549 0.457
C2H4F2 1,2-difluoroethane rCH 1.093 1.542 0.449
C2H4F2 1,2-difluoroethane rCH 1.093 1.542 0.449
C4H4N2 Succinonitrile rCH 1.123 1.570 0.447
C2H4F2 1,2-difluoroethane rCH 1.093 1.531 0.438
C2H4F2 1,2-difluoroethane rCH 1.093 1.531 0.438
S4 Sulfur tetramer rSS 1.898 2.331 0.433
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
K2 Potassium diatomic rKK 3.905 4.324 0.419
Ar2+ Argon diatomic cation rArAr 2.320 2.736 0.416
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
CH3CH2SH ethanethiol rCC 1.528 1.924 0.396
CH3CH2SH ethanethiol rCC 1.528 1.924 0.396
CH3CH2SH ethanethiol rCC 1.528 1.922 0.394
ONNO NO dimer rNN 2.236 1.846 -0.391
CH2CHCH2F Allyl Fluoride rHC 1.130 1.520 0.390
S3 Sulfur trimer rSS 1.917 2.302 0.385
CH2CHCH2F Allyl Fluoride rHC 1.130 1.515 0.385
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.424 0.384
C4H4N2 Succinonitrile rCH 1.111 1.492 0.381
C3H3NO Isoxazole rCH 1.075 1.454 0.379
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
C4H10O Methyl propyl ether rCH 1.099 1.460 0.361
ClFO3 Perchloryl fluoride rFCl 1.598 1.937 0.339
HClO4 perchloric acid rOCl 1.641 1.977 0.336
HClO4 perchloric acid rOCl 1.404 1.733 0.329
ClFO3 Perchloryl fluoride rClO 1.400 1.717 0.317
S4 Sulfur tetramer rSS 2.155 2.467 0.312
HClO4 perchloric acid rOCl 1.414 1.723 0.309
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
C2H2+ acetylene cation rCH 1.077 1.375 0.298
Na2 Sodium diatomic rNaNa 3.079 3.377 0.298
Na2 Sodium diatomic rNaNa 3.079 3.377 0.298
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.297
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.893 0.290
OClO Chlorine dioxide rClO 1.470 1.745 0.275
OClO Chlorine dioxide rClO 1.470 1.745 0.275
OClO Chlorine dioxide rClO 1.470 1.744 0.275
Li2 Lithium diatomic rLiLi 2.673 2.945 0.272
Li2 Lithium diatomic rLiLi 2.673 2.945 0.272
CH3CH2SH ethanethiol rCS 1.820 1.549 -0.271
CH3CH2SH ethanethiol rCS 1.820 1.549 -0.271
Si2H2 disilyne rSiH 1.668 1.939 0.271
SO2F2 Sulfuryl fluoride rFS 1.530 1.801 0.271
CH3CH2SH ethanethiol rCS 1.820 1.549 -0.271
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.300 0.270
C4H6 1-Methylcyclopropene rCC 1.300 1.563 0.263
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.666 0.261
CaS Calcium sulfide rSCa 2.318 2.576 0.258
SOCl2 thionyl chloride rSCl 2.076 2.331 0.255
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.794 0.255
H2SO4 Sulfuric acid rSO 1.574 1.826 0.252
Mg2 Magnesium diatomic rMgMg 3.891 4.140 0.250
FSSF Difluorodisulfane rSS 1.890 2.140 0.250
KBr Potassium Bromide rKBr 2.821 3.069 0.249
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.325 0.249
C2H6O2S Dimethyl sulfone rSO 1.431 1.676 0.245
C2H6O2S Dimethyl sulfone rSO 1.431 1.676 0.245
LiK Lithium Potassium rLiK 3.270 3.514 0.244
ClS2 Sulfur chloride rSCl 2.071 2.310 0.239
FSN Thiazyl fluoride rFS 1.643 1.882 0.239
Cl3PO Phosphoryl chloride rPCl 1.989 2.227 0.238
PCl5 Phosphorus pentachloride rPCl 2.020 2.255 0.235
CaBr Calcium monobromide rCaBr 2.594 2.828 0.234
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.716 0.231
F2SO Thionyl Fluoride rFS 1.585 1.815 0.229
AlP Aluminum monophosphide rAlP 2.400 2.171 -0.229
AlP Aluminum monophosphide rAlP 2.400 2.171 -0.229
AlP Aluminum monophosphide rAlP 2.400 2.171 -0.229
Cl2+ chlorine diatomic cation rClCl 1.892 2.118 0.227
Cl2+ chlorine diatomic cation rClCl 1.892 2.118 0.227
OPCl Phosphorus oxychloride rPCl 2.059 2.284 0.225
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.262 0.224
ClSSCl Disulfur dichloride rSS 1.931 2.154 0.223
ClF5 chlorinepentafluoride rFCl 1.650 1.871 0.221
SO3 Sulfur trioxide rSO 1.418 1.638 0.220
SO3 Sulfur trioxide rSO 1.418 1.638 0.220
PCl5 Phosphorus pentachloride rPCl 2.124 2.344 0.220
SFCl Sulfur chloride fluoride rSCl 1.994 2.213 0.219
SSO Disulfur monoxide rSS 1.884 2.103 0.219
SSO Disulfur monoxide rSS 1.884 2.103 0.219
ClSSCl Disulfur dichloride rSCl 2.057 2.275 0.218
KCl Potassium Chloride rKCl 2.667 2.884 0.218
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.930 0.217
SF4 Sulfur tetrafluoride rSF 1.545 1.762 0.217
SF4 Sulfur tetrafluoride rSF 1.545 1.762 0.217
SCl sulfur monochloride rSCl 1.975 2.192 0.216
SCl sulfur monochloride rSCl 1.975 2.192 0.216
SCl sulfur monochloride rSCl 1.975 2.192 0.216
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.254 0.216
SCl2 Sulfur dichloride rSCl 2.013 2.228 0.215
SCl2 Sulfur dichloride rSCl 2.013 2.228 0.215
BrF5 bromine pentafluoride rFBr 1.689 1.904 0.215
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
SF5Cl sulfur chloropentafluoride rFS 1.576 1.789 0.213
GaP Gallium monophosphide rPGa 2.110 2.323 0.213
GaP Gallium monophosphide rPGa 2.110 2.323 0.213
GaP Gallium monophosphide rPGa 2.110 2.323 0.213
GaP Gallium monophosphide rPGa 2.110 2.323 0.213
ClF3 Chlorine trifluoride rFCl 1.597 1.809 0.212
ClF3 Chlorine trifluoride rFCl 1.597 1.809 0.212
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.808 0.212
H2S2 Disulfane rSS 2.056 2.268 0.212
H2S2 Disulfane rSS 2.056 2.268 0.212
ClOOCl Dichlorine dioxide rOCl 1.704 1.916 0.212
SF6 Sulfur Hexafluoride rSF 1.561 1.772 0.212
SF6 Sulfur Hexafluoride rSF 1.561 1.772 0.212
H2SO4 Sulfuric acid rSO 1.422 1.633 0.211
CaCl calcium monochloride rClCa 2.437 2.646 0.209
HSSSH trisulfane rSS 2.053 2.262 0.209
HSSSH trisulfane rSS 2.053 2.262 0.209
PCl3 Phosphorus trichloride rPCl 2.043 2.252 0.209
HSSSH trisulfane rSS 2.053 2.262 0.209
HSSSH trisulfane rSS 2.053 2.262 0.209
SO2F2 Sulfuryl fluoride rOS 1.405 1.613 0.208
HSSSH trisulfane rSS 2.054 2.262 0.208
HSSSH trisulfane rSS 2.054 2.262 0.208
HSSSH trisulfane rSS 2.054 2.262 0.208
HSSSH trisulfane rSS 2.054 2.262 0.208
PCl phosphorus chloride rPCl 2.018 2.225 0.208
S3 Sulfur trimer rSS 1.917 2.121 0.204
S3 Sulfur trimer rSS 1.917 2.121 0.204
HeH+ Helium hydride cation rHHe 0.790 0.586 -0.204
HeH+ Helium hydride cation rHHe 0.790 0.586 -0.204
S8 Octasulfur rSS 2.059 2.259 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.199
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.199
HSiCl Chlorosilylene rSiCl 2.067 2.265 0.198
ClF3 Chlorine trifluoride rFCl 1.697 1.893 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.893 0.197
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.606 0.197
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.197
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.196
P4 Phosphorus tetramer rPP 2.210 2.405 0.195
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
PCl phosphorus chloride rPCl 2.018 2.210 0.193
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.551 0.192
Si2H2 disilyne rSiH 1.668 1.477 -0.191
SiBr Silicon monobromide rSiBr 2.209 2.399 0.190
S2 Sulfur diatomic rSS 1.889 2.080 0.190
SSO Disulfur monoxide rSO 1.456 1.647 0.190
SSO Disulfur monoxide rSO 1.456 1.646 0.190
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
ClS2 Sulfur chloride rSS 1.906 2.095 0.189
S2N2 Disulfur dinitride rNS 1.642 1.830 0.188
S2 Sulfur diatomic rSS 1.889 2.076 0.187
S2 Sulfur diatomic rSS 1.889 2.076 0.187
BrCl Bromine monochloride rClBr 2.136 2.323 0.187
BrCl Bromine monochloride rClBr 2.136 2.323 0.187
S4 Sulfur tetramer rSS 1.898 2.084 0.186
Si2H2 disilyne rSiSi 2.215 2.029 -0.186
SO2Cl2 Sulfuryl chloride rSO 1.443 1.629 0.186
CaO Calcium monoxide rOCa 1.822 2.007 0.185
CaO Calcium monoxide rOCa 1.822 2.007 0.185
SF4 Sulfur tetrafluoride rSF 1.646 1.830 0.184
SF4 Sulfur tetrafluoride rSF 1.646 1.830 0.184
CH3OCl methyl hypochlorite rOCl 1.674 1.858 0.184
PBr3 Phosphorus tribromide rPBr 2.220 2.404 0.184
CaC Calcium monocarbide rCCa 2.302 2.483 0.181
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
SF2 sulfur difluoride rSF 1.587 1.767 0.179
SF2 sulfur difluoride rSF 1.587 1.767 0.179
S4 Sulfur tetramer rSS 1.898 2.075 0.177
XeF4 Xenon tetrafluoride rFXe 1.935 2.111 0.176
Li2+ lithium diatomic cation rLiLi 3.112 3.288 0.176
ICl Iodine monochloride rClI 2.321 2.497 0.176
F3PO Phosphoryl fluoride rFP 1.524 1.700 0.176
HSiBr monobromosilylene rSiBr 2.237 2.411 0.174
PF+ phosphorus monofluoride cation rFP 1.500 1.674 0.174
SFCl Sulfur chloride fluoride rFS 1.606 1.780 0.174
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
AlCl Aluminum monochloride rAlCl 2.130 2.303 0.172
FSSF Difluorodisulfane rFS 1.635 1.807 0.172
Si2 Silicon diatomic rSiSi 2.246 2.418 0.172
HOSH hydrogen thioperoxide rSO 1.662 1.833 0.172
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
PF3 Phosphorus trifluoride rFP 1.561 1.731 0.170
KrF2 Krypton difluoride rFKr 1.875 2.045 0.170
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.196 0.170
S2+ sulfur diatomic cation rSS 1.825 1.994 0.169
CCl carbon monochloride rCCl 1.649 1.817 0.168
CCl carbon monochloride rCCl 1.649 1.817 0.168
SeCl2 Selenium Dichloride rClSe 2.157 2.324 0.167
PF5 Phosphorus pentafluoride rPF 1.534 1.701 0.167
Be2 Beryllium diatomic rBeBe 2.460 2.627 0.167
PF5 Phosphorus pentafluoride rPF 1.534 1.701 0.167
Br2 Bromine diatomic rBrBr 2.281 2.448 0.167
Br2 Bromine diatomic rBrBr 2.281 2.448 0.167
SOCl2 thionyl chloride rSO 1.443 1.610 0.167
AlBr Aluminum monobromide rAlBr 2.295 2.462 0.167
SiBr+ Silicon monobromide cation rSiBr 2.095 2.262 0.167
PF2 Phosphorus difluoride rPF 1.579 1.746 0.167
BrF3 Bromine trifluoride rFBr 1.721 1.888 0.167
BH3PH3 borane phosphine rBP 1.937 2.104 0.167
P2H4 Diphosphine rPP 2.219 2.386 0.167
SiH3Cl chlorosilane rSiCl 2.051 2.217 0.166
CaBr2 Calcium dibromide rCaBr 2.616 2.782 0.166
SiH3Cl chlorosilane rSiCl 2.051 2.217 0.166
PF phosphorus monofluoride rFP 1.593 1.759 0.166
SF Monosulfur monofluoride rSF 1.599 1.765 0.165
SF Monosulfur monofluoride rSF 1.599 1.765 0.165
SiHCl3 Trichlorosilane rSiCl 2.020 2.185 0.165
SiH2Cl2 dichlorosilane rSiCl 2.033 2.197 0.164
SiH2Cl2 dichlorosilane rSiCl 2.033 2.197 0.164
N2 Nitrogen diatomic rNN 1.098 1.261 0.164
N2 Nitrogen diatomic rNN 1.098 1.261 0.164
XeF2 Xenon difluoride rFXe 1.974 2.137 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rSO 1.481 1.644 0.163
CFCl chlorofluoromethylene rCCl 1.714 1.876 0.162
IBr Iodine monobromide rBrI 2.469 2.630 0.161
NBr nitrogen monobromide rNBr 1.765 1.926 0.161
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.180 0.161
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.942 0.161
PF phosphorus monofluoride rFP 1.593 1.753 0.160
Ne2 Neon diatomic rNeNe 3.100 2.940 -0.160
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.963 0.160
NCl nitrogen monochloride rNCl 1.611 1.770 0.160
BrO Bromine monoxide rOBr 1.718 1.876 0.159
NCl3 nitrogen trichloride rNCl 1.754 1.912 0.158
NCl3 nitrogen trichloride rNCl 1.754 1.912 0.158
BrO Bromine monoxide rOBr 1.718 1.876 0.158
I2 Iodine diatomic rII 2.665 2.823 0.158
I2 Iodine diatomic rII 2.665 2.823 0.158
NaLi lithium sodium rLiNa 2.889 3.046 0.157
NaLi lithium sodium rLiNa 2.889 3.046 0.157
NO3 Nitrogen trioxide rNO 1.238 1.395 0.157
CCl2 dichloromethylene rCCl 1.711 1.867 0.156
AlI Aluminum monoiodide rAlI 2.537 2.693 0.155
AsCl3 Arsenous trichloride rClAs 2.166 2.320 0.154
HCCl Chloromethylene rCCl 1.696 1.850 0.154
SiBr4 Silicon tetrabromide rSiBr 2.183 2.337 0.154
PS phosphorus sulfide rPS 1.900 2.053 0.153
PS phosphorus sulfide rPS 1.900 2.053 0.153
BrF5 bromine pentafluoride rFBr 1.774 1.927 0.153
IO Iodine monoxide rIO 1.868 2.021 0.153
SiH3Br bromosilane rSiBr 2.210 2.362 0.152
PO2 Phosphorus dioxide rPO 1.467 1.618 0.152
Cl2O Dichlorine monoxide rClO 1.696 1.846 0.151
SeS Selenium monosulfide rSSe 2.037 2.186 0.150
Si2 Silicon diatomic rSiSi 2.246 2.396 0.150
GeCl Germanium monochloride rClGe 2.164 2.313 0.150
GeCl Germanium monochloride rClGe 2.164 2.313 0.150
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.939 0.149
SeF4 Selenium tetrafluoride rFSe 1.682 1.831 0.149
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
PO- phosphorus monoxide anion rOP 1.540 1.688 0.148
HOCl hypochlorous acid rClO 1.697 1.843 0.146
HOCl hypochlorous acid rClO 1.697 1.843 0.145
SiF+ silicon monofluoride cation rFSi 1.527 1.671 0.144
SiF+ silicon monofluoride cation rFSi 1.527 1.671 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO Sulfur monoxide rOS 1.500 1.644 0.143
SO Sulfur monoxide rOS 1.500 1.644 0.143
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.956 0.143
Si2H2 disilyne rSiH 1.668 1.525 -0.143
NaCl Sodium Chloride rNaCl 2.361 2.504 0.143
NaCl Sodium Chloride rNaCl 2.361 2.504 0.143
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.921 0.142
C2H6O2S Dimethyl sulfone rCS 1.777 1.919 0.142
C2H6O2S Dimethyl sulfone rCS 1.777 1.919 0.142
LiO lithium oxide rLiO 1.688 1.829 0.141
LiO lithium oxide rLiO 1.688 1.829 0.141
LiCl lithium chloride rLiCl 2.021 2.161 0.140
LiCl lithium chloride rLiCl 2.021 2.161 0.140
P2+ phosphorus diatomic cation rPP 1.986 2.126 0.140
Si2H2 disilyne rSiSi 2.215 2.355 0.140
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.938 0.140
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.937 0.139
CaH Calcium monohydride rCaH 2.003 2.141 0.139
CaH Calcium monohydride rCaH 2.003 2.141 0.139
BrF3 Bromine trifluoride rFBr 1.810 1.949 0.139
PF5 Phosphorus pentafluoride rFP 1.577 1.716 0.139
PF5 Phosphorus pentafluoride rFP 1.577 1.715 0.138
SiF2 Silicon difluoride rFSi 1.590 1.728 0.138
SiF2 Silicon difluoride rFSi 1.590 1.728 0.138
NaBr Sodium Bromide rNaBr 2.502 2.640 0.138
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.944 0.137
LiF lithium fluoride rLiF 1.564 1.701 0.137
LiF lithium fluoride rLiF 1.564 1.701 0.137
NHCl2 dichloroamine rNCl 1.760 1.896 0.136
SiF3 Silicon trifluoride radical rFSi 1.565 1.701 0.136
CBr Carbon monobromide rCBr 1.821 1.956 0.135
NaS Sodium sulfide rNaS 2.489 2.624 0.135
MgCl magnesium monochloride rMgCl 2.199 2.334 0.135
CO Carbon monoxide rCO 1.128 1.263 0.135
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.914 0.134
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
NaI Sodium Iodide rNaI 2.711 2.844 0.132
Cl3PO Phosphoryl chloride rPO 1.455 1.587 0.132
BrO+ Bromine monoxide cation rOBr 1.635 1.767 0.132
SiI4 silicon tetraiodide rSiI 2.432 2.564 0.132
As4 Arsenic tetramer rAsAs 2.435 2.565 0.130
SiH3F monofluorosilane rSiF 1.595 1.724 0.130
SiH3F monofluorosilane rSiF 1.595 1.724 0.130
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
SbCl3 Antimony Trichloride rSbCl 2.333 2.461 0.128
GaP Gallium monophosphide rPGa 2.450 2.323 -0.127
GaP Gallium monophosphide rPGa 2.450 2.323 -0.127
GaP Gallium monophosphide rPGa 2.450 2.323 -0.127
GaP Gallium monophosphide rPGa 2.450 2.323 -0.127
C2H4S Thiirane rCS 1.815 1.942 0.127
C2H4S Thiirane rCS 1.815 1.942 0.127
F3PO Phosphoryl fluoride rPO 1.436 1.563 0.127
C2 Carbon diatomic rCC 1.243 1.369 0.127
C2 Carbon diatomic rCC 1.243 1.369 0.127
BrF Bromine monofluoride rFBr 1.759 1.885 0.127
BrF Bromine monofluoride rFBr 1.759 1.885 0.127
SiP Silicon monophosphide rSiP 2.078 2.204 0.126
SiH2F2 difluorosilane rSiF 1.576 1.702 0.126
B2 Boron diatomic rBB 1.590 1.716 0.126
SiS silicon monosulfide rSiS 1.929 2.055 0.126
B2 Boron diatomic rBB 1.590 1.716 0.126
SiS silicon monosulfide rSiS 1.929 2.055 0.125
CH3CH2Cl Ethyl chloride rCCl 1.789 1.913 0.125
BCl boron monochloride rBCl 1.719 1.844 0.124
NS Mononitrogen monosulfide rNS 1.497 1.621 0.124
Ne2+ Neon diatomic cation rNeNe 1.765 1.889 0.124
GeCl2 Germanium dichloride rClGe 2.186 2.309 0.123
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.922 0.123
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.888 0.122
PO Phosphorus monoxide rPO 1.476 1.597 0.121
PO Phosphorus monoxide rPO 1.476 1.597 0.121
PO Phosphorus monoxide rPO 1.476 1.597 0.121
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.914 0.120
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
BBr Boron monobromide rBBr 1.888 2.007 0.119
FSN Thiazyl fluoride rNS 1.448 1.566 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
AlP Aluminum monophosphide rAlP 2.220 2.338 0.118
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
NaK Sodium Potassium rNaK 3.589 3.707 0.118
SiC2 Silicon dicarbide rCSi 1.836 1.953 0.117
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.910 0.117
SiHF3 trifluorosilane rSiF 1.563 1.679 0.117
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.913 0.117
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.913 0.117
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.913 0.117
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.913 0.117
AsF5 Arsenic pentafluoride rAsF 1.656 1.772 0.116
OPCl Phosphorus oxychloride rPO 1.462 1.578 0.116
SiSe Silicon Monoselenide rSiSe 2.058 2.174 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
SeF4 Selenium tetrafluoride rFSe 1.771 1.886 0.115
C6H5Cl chlorobenzene rCCl 1.725 1.840 0.115
AlS Aluminum sulfide rAlS 2.029 2.144 0.115
AlS Aluminum sulfide rAlS 2.029 2.144 0.115
ClNO2 Nitryl chloride rNCl 1.840 1.955 0.115
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.890 0.114
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.850 0.114
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
C2Cl2 dichloroacetylene rCCl 1.612 1.725 0.114
KH Potassium hydride rKH 2.243 2.356 0.114
GeBr4 Germanium tetrabromide rGeBr 2.272 2.386 0.114
KH Potassium hydride rKH 2.243 2.356 0.114
P2 Phosphorus diatomic rPP 1.893 2.007 0.113
P2 Phosphorus diatomic rPP 1.893 2.007 0.113
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
CH2BrCl Methane, bromochloro- rCCl 1.755 1.868 0.113
CHFClBr fluorochlorobromomethane rCCl 1.745 1.857 0.112
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.911 0.112
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.911 0.112
SeO2 Selenium dioxide rSeO 1.607 1.719 0.112
SeO2 Selenium dioxide rSeO 1.607 1.719 0.112
CHFClBr fluorochlorobromomethane rCCl 1.745 1.857 0.112
LiS Lithium monosulfide rLiS 2.150 2.260 0.111
IF Iodine monofluoride rFI 1.910 2.020 0.111
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.893 0.111
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.908 0.110
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.838 0.110
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.851 0.109
AlF Aluminum monofluoride rAlF 1.654 1.764 0.109
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.913 0.109
C2H2+ acetylene cation rCC 1.253 1.362 0.109
CH2FCl fluorochloromethane rCCl 1.762 1.871 0.109
AlF Aluminum monofluoride rAlF 1.654 1.763 0.109
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.819 0.109
C2H3Cl Ethene, chloro- rCCl 1.726 1.834 0.108
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.926 0.107
Si2H2 disilyne rSiH 1.668 1.775 0.107
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.825 0.107
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.840 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
GaAs Gallium arsenide rGaAs 2.530 2.635 0.105
GaAs Gallium arsenide rGaAs 2.530 2.635 0.105
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.834 0.105
C3H7SH 1-Propanethiol rCS 1.820 1.925 0.105
SeO Selenium monoxide rSeO 1.639 1.745 0.105
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
SiF4 Silicon tetrafluoride rSiF 1.554 1.659 0.105
NH2SH Thiohydroxylamine rNS 1.705 1.809 0.104
NH2SH Thiohydroxylamine rNS 1.705 1.809 0.104
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
NH2SH Thiohydroxylamine rNS 1.705 1.809 0.104
NH2SH Thiohydroxylamine rNS 1.705 1.809 0.104
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.808 0.104
CH2CHCH2F Allyl Fluoride rCF 1.370 1.474 0.104
CH2CHCH2F Allyl Fluoride rCF 1.370 1.474 0.104
CCl2O Phosgene rCCl 1.737 1.839 0.103
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
CHF2Cl difluorochloromethane rCCl 1.747 1.850 0.103
AsF Arsenic monofluoride rFAs 1.736 1.838 0.102
AsF Arsenic monofluoride rFAs 1.736 1.838 0.102
B2 Boron diatomic rBB 1.590 1.692 0.102
B2 Boron diatomic rBB 1.590 1.692 0.102
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.913 0.102
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
CH3CH2SH ethanethiol rCS 1.820 1.922 0.102
C5H6S Thiophene, 3-methyl- rCS 1.714 1.816 0.102
ClCOClCO Oxalyl chloride rCCl 1.744 1.845 0.101
C3H6S3 1,3,5-Trithiane rCS 1.801 1.902 0.101
HPO Hydrogen phosphorus oxide rPO 1.512 1.613 0.101
LiCl- lithium chloride anion rLiCl 2.180 2.280 0.100
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.910 0.100
CH2Cl2 Methylene chloride rCCl 1.767 1.867 0.100
CF2Cl2 difluorodichloromethane rCCl 1.744 1.844 0.100
AsF3 Arsenic trifluoride rAsF 1.706 1.805 0.099
CF2Cl2 difluorodichloromethane rCCl 1.744 1.843 0.099
CH2Cl2 Methylene chloride rCCl 1.767 1.866 0.099
C4H4S Thiophene rCS 1.714 1.813 0.099
CH3SCH3 Dimethyl sulfide rCS 1.802 1.901 0.099
CH2ClI chloroiodomethane rCCl 1.774 1.872 0.098
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.834 0.098
CH3SCH3 Dimethyl sulfide rCS 1.802 1.900 0.098
CHClCCl2 Trichloroethylene rCCl 1.720 1.818 0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
C2H5Br Ethyl bromide rCBr 1.950 2.048 0.098
C2H5Br Ethyl bromide rCBr 1.950 2.048 0.098
AsF Arsenic monofluoride rFAs 1.736 1.834 0.098
CHCl3 Chloroform rCCl 1.762 1.859 0.097
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.904 0.097
CHCl3 Chloroform rCCl 1.762 1.859 0.097
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.901 0.097
HOI Hypoiodous acid rOI 1.994 2.090 0.096
CCl4 Carbon tetrachloride rCCl 1.767 1.863 0.096
CCl4 Carbon tetrachloride rCCl 1.767 1.863 0.096
MgCl2 Magnesium dichloride rMgCl 2.180 2.276 0.096
CH2BrF Methane, bromofluoro- rCBr 1.915 2.010 0.095
NaO sodium monoxide rONa 2.052 2.146 0.095
NaO sodium monoxide rONa 2.052 2.146 0.095
C3H6S Thietane rCS 1.847 1.941 0.094
CHClCCl2 Trichloroethylene rCCl 1.714 1.808 0.094
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.811 0.094
GaAs Gallium arsenide rGaAs 2.530 2.623 0.093
GaAs Gallium arsenide rGaAs 2.530 2.623 0.093
MgF Magnesium monofluoride rMgF 1.750 1.843 0.093
CH3COF Acetyl fluoride rCF 1.348 1.441 0.093
AlC Aluminum carbide rCAl 1.955 2.048 0.093
GeS Germanium monosulfide rSGe 2.012 2.104 0.092
CH2CHCH2F Allyl Fluoride rCF 1.382 1.474 0.092
CH2CHCH2F Allyl Fluoride rCF 1.382 1.474 0.092
HCF Fluoromethylene rCF 1.305 1.396 0.091
CH3SH Methanethiol rCS 1.818 1.909 0.091
CH3SH Methanethiol rCS 1.818 1.909 0.091
CH3SH Methanethiol rCS 1.818 1.909 0.091
TeO Tellurium monoxide rOTe 1.825 1.916 0.091
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.797 0.091
HNCS Isothiocyanic acid rCS 1.567 1.658 0.091
C4H8O2 Ethyl acetate rCO 1.448 1.539 0.091
CF Fluoromethylidyne rCF 1.276 1.367 0.091
CF Fluoromethylidyne rCF 1.276 1.367 0.091
NF3 Nitrogen trifluoride rNF 1.365 1.455 0.090
NH2SH Thiohydroxylamine rNS 1.719 1.809 0.090
NH2SH Thiohydroxylamine rNS 1.719 1.809 0.090
C4H8S Thiophene, tetrahydro- rCS 1.835 1.925 0.090
NF3 Nitrogen trifluoride rNF 1.365 1.455 0.090
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
FCO Carbonyl fluoride rCF 1.326 1.416 0.090
NH2SH Thiohydroxylamine rNS 1.719 1.809 0.090
NH2SH Thiohydroxylamine rNS 1.719 1.809 0.090
ClCN chlorocyanogen rCCl 1.629 1.719 0.090
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.853 0.090
CH3Br methyl bromide rCBr 1.934 2.024 0.090
CH3Br methyl bromide rCBr 1.934 2.024 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.839 0.089
CS carbon monosulfide rCS 1.535 1.624 0.089
AlP Aluminum monophosphide rAlP 2.260 2.171 -0.089
AlP Aluminum monophosphide rAlP 2.260 2.171 -0.089
AlP Aluminum monophosphide rAlP 2.260 2.171 -0.089
GaCl Gallium monochloride rClGa 2.202 2.291 0.089
LiI Lithium Iodide rLiI 2.392 2.481 0.089
HCCCl Chloroacetylene rCCl 1.637 1.726 0.089
AlN Aluminum nitride rNAl 1.786 1.875 0.088
AlN Aluminum nitride rNAl 1.786 1.875 0.088
HCCl Chloromethylene rCCl 1.696 1.784 0.088
N2F2 (Z)-Difluorodiazene rNF 1.384 1.472 0.088
CH2CHCH2F Allyl Fluoride rCF 1.370 1.458 0.088
CH2CHCH2F Allyl Fluoride rCF 1.370 1.458 0.088
CHClCCl2 Trichloroethylene rCCl 1.712 1.800 0.088
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.870 0.088
GaCl Gallium monochloride rClGa 2.202 2.290 0.088
C5H6 Propellane rCC 1.596 1.684 0.088
CuCl Copper monochloride rCuCl 2.051 2.139 0.087
GeSe Germanium monoselenide rGeSe 2.135 2.222 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.087
NS Mononitrogen monosulfide rNS 1.497 1.584 0.087
NSe Nitrogen monoselenide rNSe 1.652 1.739 0.087
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.936 0.087
C2Cl4 Tetrachloroethylene rCCl 1.718 1.805 0.087
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.909 0.086
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.724 0.086
NS+ nitrogen sulfide cation rNS 1.440 1.526 0.086
GaBr Gallium monobromide rGaBr 2.352 2.438 0.086
CF2 Difluoromethylene rCF 1.297 1.383 0.086
C4H6 1-Methylcyclopropene rCC 1.476 1.562 0.086
NF nitrogen fluoride rNF 1.317 1.403 0.086
NF nitrogen fluoride rNF 1.317 1.403 0.086
CHSNH2 thioformamide rCS 1.626 1.711 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
NO- nitric oxide anion rNO 1.258 1.342 0.084
NO- nitric oxide anion rNO 1.258 1.342 0.084
GaP Gallium monophosphide rPGa 2.240 2.323 0.083
GaP Gallium monophosphide rPGa 2.240 2.323 0.083
GaP Gallium monophosphide rPGa 2.240 2.323 0.083
GaP Gallium monophosphide rPGa 2.240 2.323 0.083
C2H4O Ethylene oxide rCO 1.425 1.507 0.082
C2H4O Ethylene oxide rCO 1.425 1.507 0.082
CH3CHS Thioacetaldehyde rCS 1.610 1.692 0.082
CH3CHS Thioacetaldehyde rCS 1.610 1.692 0.082
CHBr3 bromoform rCBr 1.924 2.006 0.082
MgS magnesium sulfide rMgS 2.143 2.224 0.081
SiO Silicon monoxide rSiO 1.510 1.591 0.081
SiO Silicon monoxide rSiO 1.510 1.590 0.081
CH3CSNH2 Ethanethioamide rCS 1.647 1.728 0.081
Na2Cl2 Disodium dichloride rNaCl 2.584 2.664 0.080
CH2Br2 dibromomethane rCBr 1.925 2.005 0.080
CH2Br2 dibromomethane rCBr 1.925 2.005 0.080
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.510 0.080
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.832 0.080
COBr2 Carbonic dibromide rCBr 1.917 1.996 0.080
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.832 0.080
C3H6O Propylene oxide rCO 1.436 1.516 0.080
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
C2H3Br vinyl bromide rCBr 1.884 1.964 0.080
HFCO formyl fluoride rCF 1.338 1.417 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
NO- nitric oxide anion rNO 1.258 1.337 0.079
CI4 tetraiodomethane rCI 2.157 2.236 0.079
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.302 0.079
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
AlP Aluminum monophosphide rAlP 2.260 2.338 0.078
BeCl beryllium monochloride rBeCl 1.797 1.875 0.078
BeCl beryllium monochloride rBeCl 1.797 1.875 0.078
HCF Fluoromethylene rCF 1.305 1.383 0.078
C2H5I Ethyl iodide rCI 2.151 2.229 0.078
BeF Beryllium monofluoride rBeF 1.361 1.439 0.078
BeF Beryllium monofluoride rBeF 1.361 1.439 0.078
CH3CH(CH3)ONO Isopropyl nitrite rCO 1.432 1.509 0.077
HCF Fluoromethylene rCF 1.305 1.382 0.077
CH2BrCl Methane, bromochloro- rCBr 1.928 2.005 0.077
CH2CS Thioketene rCS 1.554 1.631 0.077
C3H8O2 1,3-Propanediol rCO 1.410 1.486 0.076
CH2CHCH2F Allyl Fluoride rCF 1.382 1.458 0.076
CH2CHCH2F Allyl Fluoride rCF 1.382 1.458 0.076
HPO Hydrogen phosphorus oxide rPH 1.433 1.509 0.076
GeF+ Germanium monofluoride cation rFGe 1.665 1.741 0.076
C3F8 perfluoropropane rCF 1.330 1.405 0.075
CH3NO3 Methyl nitrate rNO 1.205 1.280 0.075
N2O Nitrous oxide rNO 1.184 1.259 0.075
N2O Nitrous oxide rNO 1.184 1.259 0.075
N2O Nitrous oxide rNO 1.184 1.259 0.075
BS boron sulfide rBS 1.609 1.684 0.075
BS boron sulfide rBS 1.609 1.684 0.075
SiH+ silicon monohydride cation rSiH 1.504 1.579 0.074
SiH+ silicon monohydride cation rSiH 1.504 1.579 0.074
OCS Carbonyl sulfide rCS 1.560 1.634 0.074
OCS Carbonyl sulfide rCS 1.560 1.634 0.074
CH2O2 Dioxirane rCO 1.388 1.461 0.074
GeF Germanium monofluoride rFGe 1.745 1.819 0.073
CH3PH2 Methyl phosphine rCP 1.858 1.931 0.073
AsF5 Arsenic pentafluoride rAsF 1.711 1.784 0.073
GeF Germanium monofluoride rFGe 1.745 1.818 0.073
C2F6 hexafluoroethane rCF 1.320 1.393 0.073
GaP Gallium monophosphide rPGa 2.250 2.323 0.073
GaP Gallium monophosphide rPGa 2.250 2.323 0.073
GaP Gallium monophosphide rPGa 2.250 2.323 0.073
GaP Gallium monophosphide rPGa 2.250 2.323 0.073
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.514 0.072
H2CS Thioformaldehyde rCS 1.611 1.683 0.072
H2CS Thioformaldehyde rCS 1.611 1.683 0.072
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.412 0.072
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.400 0.072
CH2F2 Methane, difluoro- rCF 1.351 1.423 0.072
CH2F2 Methane, difluoro- rCF 1.351 1.423 0.072
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.436 0.072
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.436 0.072
C3H8O2 Propylene glycol rCO 1.420 1.492 0.072
C2H4F2 1,2-difluoroethane rCF 1.390 1.462 0.072
C2H4F2 1,2-difluoroethane rCF 1.390 1.462 0.072
C2H4F2 1,2-difluoroethane rCF 1.390 1.462 0.072
C2H4F2 1,2-difluoroethane rCF 1.390 1.462 0.072
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.420 0.072
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.420 0.072
F3NO Nitrogen trifluoride oxide rNF 1.431 1.503 0.072
C2H2N2O Furazan rNO 1.373 1.444 0.071
CF3I trifluoroiodomethane rCF 1.329 1.400 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
CHF3 Methane, trifluoro- rCF 1.328 1.400 0.071
CHF3 Methane, trifluoro- rCF 1.328 1.399 0.071
CH3SeCH3 dimethylselenide rCSe 1.943 2.014 0.071
CF2O Carbonic difluoride rCF 1.312 1.383 0.071
CF2O Carbonic difluoride rCF 1.312 1.382 0.070
SCSe Carbon sulfide selenide rCS 1.553 1.623 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
CH3F Methyl fluoride rCF 1.383 1.453 0.070
CH3F Methyl fluoride rCF 1.383 1.453 0.070
CH3F Methyl fluoride rCF 1.383 1.453 0.070
NaF sodium fluoride rNaF 1.926 1.996 0.070
NaF sodium fluoride rNaF 1.926 1.996 0.070
HNO3 Nitric acid rNO 1.211 1.281 0.070
HNO3 Nitric acid rNO 1.211 1.281 0.070
C2H5F fluoroethane rCF 1.398 1.468 0.070
O2 Oxygen diatomic rOO 1.208 1.277 0.070
CF4 Carbon tetrafluoride rCF 1.315 1.385 0.070
B2Cl4 Diboron tetrachloride rBCl 1.750 1.820 0.070
B2Cl4 Diboron tetrachloride rBCl 1.750 1.820 0.070
CHFClBr fluorochlorobromomethane rCBr 1.928 1.998 0.070
C6H5NO2 Nitrobenzene rNO 1.223 1.293 0.070
BClF2 Chlorodifluoroborane rBCl 1.728 1.798 0.070
CH3CH(CH3)ONO Isopropyl nitrite rNO 1.170 1.239 0.069
CH2CF2 Ethene, 1,1-difluoro- rCF 1.315 1.384 0.069
BF Boron monofluoride rBF 1.267 1.336 0.069
CF3Br Bromotrifluoromethane rCF 1.327 1.396 0.069
CF3Br Bromotrifluoromethane rCF 1.327 1.396 0.069
CHFClBr fluorochlorobromomethane rCBr 1.928 1.997 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
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
FNO3 Fluorine nitrate rNO 1.507 1.576 0.069
NHF2 difluoramine rNF 1.400 1.469 0.069
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.470 0.069
KOH Potassium hydroxide rOH 0.912 0.981 0.069
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.394 0.069
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.394 0.069
PN Phosphorus mononitride rPN 1.491 1.559 0.068
PH phosphorus monohydride rPH 1.418 1.486 0.068
CH3CHNOH Acetaldoxime rNO 1.408 1.476 0.068
O2 Oxygen diatomic rOO 1.208 1.276 0.068
CH2FI fluoroiodomethane rCF 1.362 1.430 0.068
LiNH2 lithium amide rLiN 1.736 1.804 0.068
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.421 0.068
PH phosphorus monohydride rPH 1.418 1.486 0.068
O2 Oxygen diatomic rOO 1.208 1.276 0.068
O2 Oxygen diatomic rOO 1.208 1.276 0.068
ZnS Zinc sulfide rSZn 2.046 2.114 0.068
CH3ONO Methyl nitrite rNO 1.182 1.250 0.068
C3H8O2 Methane, dimethoxy- rCO 1.382 1.450 0.068
C4N2 2-Butynedinitrile rCC 1.190 1.258 0.068
CSe Carbon monoselenide rCSe 1.676 1.744 0.068
CSe Carbon monoselenide rCSe 1.676 1.744 0.068
BCl3 Borane, trichloro- rBCl 1.742 1.810 0.068
BCl3 Borane, trichloro- rBCl 1.742 1.810 0.068
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
FNO2 Nitryl fluoride rNO 1.180 1.247 0.067
SiH Silylidyne rSiH 1.520 1.588 0.067
SiH Silylidyne rSiH 1.520 1.588 0.067
PH phosphorus monohydride rPH 1.418 1.485 0.067
SiH Silylidyne rSiH 1.520 1.587 0.067
CF3COOH trifluoroacetic acid rCF 1.325 1.392 0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
BBr3 Boron tribromide rBBr 1.893 1.960 0.067
HCCBr bromoacetylene rCBr 1.792 1.859 0.067
As2 Arsenic diatomic rAsAs 2.103 2.169 0.067
CH3CHNOH Acetaldoxime rNO 1.408 1.475 0.067
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.011 0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.282 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
C2 Carbon diatomic rCC 1.243 1.309 0.067
C2 Carbon diatomic rCC 1.243 1.309 0.067
HO2 Hydroperoxy radical rOO 1.331 1.397 0.067
HO2 Hydroperoxy radical rOO 1.331 1.397 0.067
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.469 0.066
O2+ diatomic oxygen cation rOO 1.116 1.183 0.066
O2+ diatomic oxygen cation rOO 1.116 1.183 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
PH phosphorus monohydride rPH 1.420 1.486 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
C3 carbon trimer rCC 1.277 1.343 0.066
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.467 0.066
PH phosphorus monohydride rPH 1.420 1.486 0.066
GeF2 Germanium difluoride rGeCl 1.732 1.798 0.066
CH3I methyl iodide rCI 2.136 2.202 0.066
CH3I methyl iodide rCI 2.136 2.202 0.066
HCS+ Thioformyl cation rCS 1.478 1.544 0.066
FNO3 Fluorine nitrate rNO 1.184 1.250 0.066
O2- oxygen diatomic anion rOO 1.350 1.416 0.066
O2- oxygen diatomic anion rOO 1.350 1.416 0.066
AlNC Aluminum isocyanide rAlN 1.855 1.920 0.066
C4H5NO 3-Methylisoxazole rNO 1.403 1.468 0.065
CS2 Carbon disulfide rCS 1.554 1.619 0.065
PH phosphorus monohydride rPH 1.420 1.485 0.065
CS2 Carbon disulfide rCS 1.554 1.619 0.065
N2O3 Dinitrogen trioxide rNO 1.202 1.267 0.065
CH2CHF Ethene, fluoro- rCF 1.347 1.412 0.065
FO Oxygen monofluoride rFO 1.354 1.419 0.065
FO Oxygen monofluoride rFO 1.354 1.419 0.065
CH2CHF Ethene, fluoro- rCF 1.347 1.412 0.065
F3NO Nitrogen trifluoride oxide rNO 1.158 1.223 0.065
C4H4Se selenophene rCSe 1.855 1.920 0.065
AlH aluminum monohydride rAlH 1.648 1.713 0.065
FNO Nitrosyl fluoride rNO 1.136 1.201 0.065
FNO Nitrosyl fluoride rNO 1.136 1.200 0.064
SiC silicon monocarbide rCSi 1.722 1.786 0.064
C2H3NO Nitrosoethylene rNO 1.220 1.284 0.064
N2O4 Dinitrogen tetroxide rNO 1.190 1.254 0.064
N2O4 Dinitrogen tetroxide rNO 1.190 1.254 0.064
PH phosphorus monohydride rPH 1.422 1.486 0.064
HBS hydrogen boron sulfide rBS 1.599 1.663 0.064
CH3NO2 Methane, nitro- rNO 1.224 1.288 0.064
HBS hydrogen boron sulfide rBS 1.599 1.663 0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
CH3SeH Methane selenol rCSe 1.959 2.023 0.064
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.484 0.064
PH phosphorus monohydride rPH 1.422 1.486 0.064
CFCl3 Trichloromonofluoromethane rCF 1.345 1.409 0.064
CF3 Trifluoromethyl radical rCF 1.318 1.381 0.063
CF3 Trifluoromethyl radical rCF 1.318 1.381 0.063
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.570 0.063
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.398 0.063
PH phosphorus monohydride rPH 1.422 1.485 0.063
C4H8O2 1,3-Dioxane rCO 1.393 1.456 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
CH2N2 diazirine rCN 1.482 1.545 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
LiOH lithium hydroxide rLiO 1.582 1.644 0.063
LiOH lithium hydroxide rLiO 1.582 1.644 0.063
FCN Cyanogen fluoride rCF 1.262 1.325 0.063
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.485 0.063
BrCN Cyanogen bromide rCBr 1.789 1.851 0.062
BrCN Cyanogen bromide rCBr 1.789 1.851 0.062
ClNO Nitrosyl chloride rNO 1.139 1.201 0.062
HS- mercapto anion rSH 1.343 1.406 0.062
HS- mercapto anion rSH 1.343 1.406 0.062
ClNO Nitrosyl chloride rNO 1.139 1.201 0.062
CP Carbon monophosphide rCP 1.562 1.624 0.062
CBrClF2 Methane, bromochlorodifluoro- rCF 1.340 1.402 0.062
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.483 0.062
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.483 0.062
C4 Carbon tetramer rCC 1.304 1.366 0.062
C4 Carbon tetramer rCC 1.304 1.366 0.062
C4 Carbon tetramer rCC 1.304 1.366 0.062
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.469 0.062
CH2O2 Dioxirane rOO 1.516 1.577 0.062
CH3SH Methanethiol rSH 1.329 1.391 0.062
CH3SH Methanethiol rSH 1.329 1.391 0.062
CH3SH Methanethiol rSH 1.329 1.391 0.062
CH3NO3 Methyl nitrate rNO 1.402 1.464 0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
AlP Aluminum monophosphide rAlP 2.400 2.338 -0.062
ONNO NO dimer rNO 1.161 1.223 0.062
C4H10O Propane, 2-methoxy- rCO 1.422 1.484 0.062
NF2 Difluoroamino radical rNF 1.370 1.431 0.061
NF2 Difluoroamino radical rNF 1.370 1.431 0.061
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.405 0.061
CFCl chlorofluoromethylene rCF 1.320 1.381 0.061
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.179 -0.061
C4 Carbon tetramer rCC 1.304 1.366 0.061
ClNO Nitrosyl chloride rNCl 1.975 2.036 0.061
HNO3 Nitric acid rNO 1.199 1.260 0.061
HNO2 Nitrous acid rNO 1.169 1.230 0.061
HNO3 Nitric acid rNO 1.199 1.260 0.061
N2O3 Dinitrogen trioxide rNO 1.142 1.203 0.061
C3O2 Carbon suboxide rCO 1.146 1.207 0.061
C3O2 Carbon suboxide rCO 1.146 1.207 0.061
ClNO Nitrosyl chloride rNCl 1.975 2.036 0.061
C2H4F2 1,2-difluoroethane rCF 1.401 1.462 0.061
C2H4F2 1,2-difluoroethane rCF 1.401 1.462 0.061
C2H4F2 1,2-difluoroethane rCF 1.401 1.462 0.061
C2H4F2 1,2-difluoroethane rCF 1.401 1.462 0.061
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.420 0.061
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.420 0.061
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.420 0.061
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.543 0.061
C3H2O3 vinylene carbonate rCO 1.364 1.425 0.061
H2O3 Hydrogen trioxide rOO 1.428 1.488 0.060
F2CCCF2 tetrafluoroallene rCF 1.320 1.380 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
CF2CCl2 difluorodichloroethylene rCF 1.315 1.375 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
C6H5F Fluorobenzene rCF 1.354 1.414 0.060
C4H6O2 2,3-Butanedione rCC 1.507 1.567 0.060
SiC2 Silicon dicarbide rCC 1.265 1.325 0.060
C6F6 hexafluorobenzene rCF 1.325 1.385 0.060
F2O Difluorine monoxide rFO 1.405 1.465 0.060
BHCl2 Borane, dichloro- rBCl 1.750 1.809 0.059
CH3NO nitrosomethane rNO 1.211 1.270 0.059
CH2NOH formaldoxime rNO 1.408 1.467 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.445 0.059
BrNO Nitrosyl bromide rNO 1.146 1.205 0.059
AlNC Aluminum isocyanide rNC 1.163 1.222 0.059
CH2FI fluoroiodomethane rCI 2.140 2.199 0.059
HSiBr monobromosilylene rSiH 1.518 1.577 0.059
BC boron monocarbide rBC 1.491 1.550 0.059
PH+ phosphorus monohydride cation rPH 1.435 1.494 0.059
CH3ONO Methyl nitrite rCO 1.437 1.496 0.059
DS Mercapto-d rSD 1.341 1.399 0.059
MgH magnesium monohydride rMgH 1.730 1.788 0.058
MgH magnesium monohydride rMgH 1.730 1.788 0.058
CHOOCHO diformyl ether rCO 1.364 1.422 0.058
HS Mercapto radical rSH 1.341 1.399 0.058
HS Mercapto radical rSH 1.341 1.399 0.058
NO Nitric oxide rNO 1.154 1.212 0.058
NO Nitric oxide rNO 1.154 1.212 0.058
NO Nitric oxide rNO 1.154 1.212 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CH3NO3 Methyl nitrate rNO 1.208 1.266 0.058
C2HF3 Trifluoroethylene rCF 1.316 1.374 0.058
CH2N2 diazirine rNN 1.228 1.286 0.058
SiH2 silicon dihydride rSiH 1.514 1.572 0.058
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.400 0.058
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.556 0.058
HNO Nitrosyl hydride rNO 1.209 1.267 0.058
O3 Ozone rOO 1.278 1.335 0.057
O3 Ozone rOO 1.278 1.335 0.057
HNO Nitrosyl hydride rNO 1.209 1.266 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
B4H10 Tetraborane(10) rBB 1.856 1.913 0.057
CHFClBr fluorochlorobromomethane rCF 1.356 1.413 0.057
CHFClBr fluorochlorobromomethane rCF 1.356 1.413 0.057
HNO3 Nitric acid rNO 1.406 1.463 0.057
HNO3 Nitric acid rNO 1.406 1.463 0.057
HCCF Fluoroacetylene rCF 1.279 1.336 0.057
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 1.989 0.057
CH3SSH Hydrogen methyl disulfide rHS 1.339 1.396 0.057
CH3CH2O Ethoxy radical rCO 1.388 1.445 0.057
C4N2 2-Butynedinitrile rCN 1.140 1.197 0.057
HCCF Fluoroacetylene rCF 1.279 1.336 0.057
CH2I2 Diiodomethane rCI 2.135 2.192 0.057
HCOOH Formic acid rCO 1.343 1.399 0.056
ZnCN Zinc monocyanide rCN 1.142 1.198 0.056
CF2Cl2 difluorodichloromethane rCF 1.345 1.401 0.056
C2- carbon diatomic anion rCC 1.268 1.324 0.056
GeF4 Germanium tetrafluoride rFGe 1.670 1.726 0.056
NH2F monofluoroamine rNF 1.433 1.489 0.056
GeF4 Germanium tetrafluoride rFGe 1.670 1.726 0.056
CF2Cl2 difluorodichloromethane rCF 1.345 1.401 0.056
C2H4F2 1,2-difluoroethane rCF 1.401 1.457 0.056
C2H4F2 1,2-difluoroethane rCF 1.401 1.457 0.056
C2H4F2 1,2-difluoroethane rCF 1.401 1.457 0.056
C2H4F2 1,2-difluoroethane rCF 1.401 1.457 0.056
BH3NH3 borane ammonia rBN 1.645 1.701 0.056
CH3NO3 Methyl nitrate rCO 1.437 1.493 0.056
FNO2 Nitryl fluoride rNF 1.467 1.522 0.055
C2H6O2 1,2-Ethanediol rCO 1.420 1.475 0.055
CH2NN diazomethane rNN 1.139 1.194 0.055
AlN Aluminum nitride rNAl 1.786 1.731 -0.055
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.450 0.055
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.450 0.055
CHF2Cl difluorochloromethane rCF 1.350 1.405 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH(NH2)COOH Alanine rCO 1.192 1.247 0.055
C3H7SH 1-Propanethiol rSH 1.336 1.391 0.055
C2F2 difluoroacetylene rCC 1.187 1.241 0.055
NO+ nitric oxide cation rNO 1.066 1.121 0.055
NO+ nitric oxide cation rNO 1.066 1.121 0.055
GeH3F monofluorogermane rGeF 1.731 1.786 0.055
C2F4 Tetrafluoroethylene rCF 1.319 1.374 0.055
NeH+ neon hydrogen cation rNeH 0.991 1.046 0.055
ClNO2 Nitryl chloride rNO 1.202 1.257 0.055
GeH germylidene rGeH 1.588 1.643 0.055
GeH germylidene rGeH 1.588 1.643 0.055
HOSH hydrogen thioperoxide rSH 1.342 1.396 0.054
MgO magnesium oxide rMgO 1.749 1.803 0.054
Li2O dilithium oxide rLiO 1.606 1.660 0.054
Li2O dilithium oxide rLiO 1.606 1.660 0.054
CH2FCl fluorochloromethane rCF 1.370 1.424 0.054
H2S Hydrogen sulfide rSH 1.336 1.389 0.054
H2S Hydrogen sulfide rSH 1.336 1.389 0.054
C3H6O 2-Propen-1-ol rCO 1.428 1.482 0.054
CF3Br Bromotrifluoromethane rCBr 1.923 1.977 0.054
CF3Br Bromotrifluoromethane rCBr 1.923 1.977 0.054
H2S Hydrogen sulfide rSH 1.336 1.389 0.054
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.474 0.054
ArH+ Argon hydride cation rArH 1.292 1.346 0.054
ArH+ Argon hydride cation rArH 1.292 1.346 0.054
C2H2ClF 1-chloro-1-fluoroethylene rCF 1.341 1.395 0.054
HSSSH trisulfane rHS 1.344 1.397 0.054
HSSSH trisulfane rHS 1.344 1.397 0.054
C2HF3 Trifluoroethylene rCF 1.342 1.396 0.054
HNCO Isocyanic acid rCO 1.164 1.217 0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.054
CH2PH Phosphaethene rPH 1.420 1.473 0.053
CH2PH Phosphaethene rPH 1.420 1.473 0.053
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
H2S2 Disulfane rSH 1.342 1.395 0.053
H2S2 Disulfane rSH 1.342 1.395 0.053
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.053
D2S Hydrogen sulfide-d2 rDS 1.336 1.389 0.053
CH2PH Phosphaethene rCP 1.673 1.726 0.053
CH2PH Phosphaethene rCP 1.673 1.726 0.053
N3 azide radical rNN 1.181 1.234 0.053
N3 azide radical rNN 1.181 1.234 0.053
C3H4 cyclopropene rCC 1.509 1.562 0.053
FNO3 Fluorine nitrate rFO 1.409 1.462 0.053
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
CH2 Methylene rCH 1.085 1.137 0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.267 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
CH2ClI chloroiodomethane rCI 2.137 2.189 0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.459 0.052
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.468 0.052
HN3 hydrogen azide rNN 1.133 1.185 0.052
HSSSH trisulfane rHS 1.344 1.395 0.052
HSSSH trisulfane rHS 1.344 1.395 0.052
HN3 hydrogen azide rNN 1.133 1.185 0.052
HSiCl Chlorosilylene rSiH 1.525 1.577 0.052
KrH+ Protonated Krypton rHKr 1.421 1.473 0.051
C6H5OH phenol rCO 1.364 1.415 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
BeS beryllium sulfide rBeS 1.742 1.793 0.051
CH2BrF Methane, bromofluoro- rCF 1.375 1.426 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
NH2SH Thiohydroxylamine rSH 1.344 1.395 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.051
C4H8O2 Ethyl acetate rCO 1.203 1.254 0.051
C3H4O Cyclopropanone rCO 1.191 1.242 0.051
C3H4O Cyclopropanone rCO 1.191 1.242 0.051
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.465 0.051
AlH+ aluminum monohydride cation rAlH 1.602 1.652 0.050
CH3OCHO methyl formate rCO 1.437 1.487 0.050
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.460 0.050
C2H5N Aziridine rCN 1.475 1.525 0.050
C4H2 Diacetylene rCC 1.205 1.255 0.050
C4H2 Diacetylene rCC 1.205 1.255 0.050
C6H6 Trimethylenecycopropane rCC 1.437 1.487 0.050
1060 molecules.