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IV.D.7. (XVIII.A.2.)

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 MP2/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.429 5.001
Be2 Beryllium diatomic rBeBe 2.460 4.842 2.382
C5H6 1,3-Cyclopentadiene rCC 1.340 3.422 2.082
C12H8 biphenylene rCC 1.370 2.998 1.628
Mg2 Magnesium diatomic rMgMg 3.891 5.366 1.475
C12H8 biphenylene rCC 1.372 2.536 1.164
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.412 0.982
K2 Potassium dimer rKK 3.905 4.426 0.520
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.560 0.468
Al2 Aluminum diatomic rAlAl 2.701 3.164 0.463
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.573 0.460
C4H6O2 2,3-Butanedione rCH 1.114 1.571 0.457
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.570 0.457
N2O3 Dinitrogen trioxide rNN 1.864 2.275 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.476 0.381
SOCl2 thionyl chloride rSCl 2.076 2.456 0.380
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.441 0.365
C5H6 1,3-Cyclopentadiene rCC 1.460 1.098 -0.362
Na2 Sodium diatomic rNaNa 3.079 3.438 0.360
HClO4 perchloric acid rOCl 1.641 1.988 0.347
Be2 Beryllium diatomic rBeBe 2.460 2.119 -0.341
Be2 Beryllium diatomic rBeBe 2.460 2.119 -0.341
S2+ sulfur dimer cation rSS 1.825 2.163 0.338
SO2F2 Sulfuryl fluoride rFS 1.530 1.851 0.321
SO+ sulfur monoxide cation rOS 1.424 1.722 0.298
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
SO Sulfur monoxide rSO 1.481 1.774 0.293
SO Sulfur monoxide rSO 1.481 1.774 0.293
Cl2+ chlorine diatomic cation rClCl 1.892 2.182 0.291
F2SO Thionyl Fluoride rFS 1.585 1.875 0.290
ClF3 Chlorine trifluoride rFCl 1.697 1.985 0.288
H2SO4 Sulfuric acid rSO 1.574 1.856 0.282
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.309 0.279
HClO4 perchloric acid rOCl 1.404 1.683 0.279
S2 Sulfur diatomic rSS 1.889 2.168 0.278
SO Sulfur monoxide rOS 1.500 1.774 0.274
SO Sulfur monoxide rOS 1.500 1.774 0.274
FNO3 Fluorine nitrate rNO 1.507 1.780 0.273
KBr Potassium Bromide rKBr 2.821 3.091 0.270
S2Cl2 Disulfur dichloride rSS 1.931 2.199 0.268
P4 Phosphorus tetramer rPP 2.210 2.467 0.257
Cl3PO Phosphoryl chloride rPCl 1.989 2.245 0.256
OClO Chlorine dioxide rClO 1.470 1.721 0.251
HClO4 perchloric acid rOCl 1.414 1.663 0.249
P2+ phosphorus dimer cation rPP 1.986 2.234 0.249
SSO Disulfur monoxide rSS 1.884 2.132 0.248
SeO Selenium monoxide rSeO 1.639 1.885 0.245
PCl5 Phosphorus pentachloride rPCl 2.020 2.261 0.241
ClS2 Sulfur chloride rSS 1.906 2.147 0.241
S2 Sulfur diatomic rSS 1.889 2.129 0.239
SF5Cl sulfur chloropentafluoride rFS 1.576 1.810 0.234
BrF5 bromine pentafluoride rFBr 1.689 1.922 0.233
SF6 Sulfur Hexafluoride rSF 1.561 1.793 0.233
C2H6O2S Dimethyl sulfone rSO 1.431 1.661 0.230
SF4 Sulfur tetrafluoride rSF 1.545 1.774 0.229
KCl Potassium Chloride rKCl 2.667 2.896 0.229
NO3 Nitrogen trioxide rNO 1.238 1.467 0.229
O2 Oxygen diatomic rOO 1.208 1.436 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
Cl2 Chlorine diatomic rClCl 1.988 2.215 0.227
Cl2 Chlorine diatomic rClCl 1.988 2.215 0.227
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.712 0.227
Se2 Selenium diatomic rSeSe 2.166 2.389 0.223
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.260 0.222
Si2 Silicon diatomic rSiSi 2.246 2.467 0.221
CaCl calcium monochloride rClCa 2.437 2.656 0.219
H2S2 HSSH rSS 2.056 2.274 0.217
S2Cl2 Disulfur dichloride rSCl 2.057 2.273 0.216
PCl3 Phosphorus trichloride rPCl 2.043 2.259 0.216
SO2 Sulfur dioxide rSO 1.432 1.648 0.216
S8 Octasulfur rSS 2.059 2.274 0.215
N2O4 Dinitrogen tetroxide rNN 1.782 1.996 0.214
PCl phosphorus chloride rPCl 2.018 2.231 0.213
PS phosphorus sulfide rPS 1.900 2.113 0.213
SO3 Sulfur trioxide rSO 1.418 1.629 0.211
P2 Phosphorus diatomic rPP 1.893 2.103 0.210
P2 Phosphorus diatomic rPP 1.893 2.103 0.210
ClNO Nitrosyl chloride rNCl 1.975 2.183 0.208
NS+ nitrogen sulfide cation rNS 1.440 1.648 0.208
SiCl Clorosilylidyne rSiCl 2.061 2.268 0.207
NaLi lithium sodium rLiNa 2.889 3.095 0.206
SSO Disulfur monoxide rSO 1.456 1.660 0.204
SeS Selenium monosulfide rSSe 2.037 2.239 0.202
SF4 Sulfur tetrafluoride rSF 1.646 1.848 0.202
BrCl Bromine monochloride rClBr 2.136 2.335 0.199
PCl phosphorus chloride rPCl 2.018 2.216 0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
PBr3 Phosphorus tribromide rPBr 2.220 2.416 0.196
SF2 sulfur difluoride rSF 1.587 1.782 0.195
Cl2O Dichlorine monoxide rClO 1.696 1.889 0.193
F3PO Phosphoryl fluoride rPF 1.524 1.715 0.191
NaK Sodium Potassium rNaK 3.589 3.780 0.191
As4 Arsenic tetramer rAsAs 2.435 2.625 0.190
BrF5 bromine pentafluoride rFBr 1.774 1.963 0.189
PF phosphorus monofluoride rPF 1.593 1.778 0.185
Se2 Selenium diatomic rSeSe 2.166 2.351 0.185
AlCl Aluminum monochloride rAlCl 2.130 2.315 0.184
PF+ phosphorus monofluoride cation rFP 1.500 1.685 0.184
SiCl2 Dichlorosilylene rSiCl 2.076 2.260 0.184
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
PF3 Phosphorus trifluoride rPF 1.561 1.743 0.182
SCl sulfur monochloride rSCl 1.975 2.157 0.181
SCl sulfur monochloride rSCl 1.975 2.157 0.181
As2 Arsenic diatomic rAsAs 2.103 2.283 0.181
PF5 Phosphorus pentafluoride rPF 1.534 1.714 0.180
PO- phosphorus monoxide anion rOP 1.540 1.717 0.177
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
PF phosphorus monofluoride rPF 1.593 1.768 0.175
IBr Iodine monobromide rBrI 2.469 2.644 0.175
Si2 Silicon diatomic rSiSi 2.246 2.421 0.175
BrF3 Bromine trifluoride rFBr 1.721 1.895 0.174
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.200 0.174
FNO Nitrosyl fluoride rNF 1.512 1.684 0.172
SiH3Cl chlorosilane rSiCl 2.051 2.222 0.172
ClNO2 Nitryl chloride rNCl 1.840 2.011 0.171
SO2F2 Sulfuryl fluoride rOS 1.405 1.576 0.171
AsN Arsenic mononitride rNAs 1.618 1.789 0.171
I2 Iodine diatomic rII 2.665 2.836 0.170
SiHCl3 Trichlorosilane rSiCl 2.020 2.189 0.169
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
CCl carbon monochloride rCCl 1.649 1.816 0.167
LiO lithium oxide rLiO 1.688 1.854 0.166
FO Oxygen monofluoride rFO 1.354 1.520 0.166
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.185 0.166
HOCl hypochlorous acid rClO 1.691 1.856 0.166
LiF lithium fluoride rLiF 1.564 1.726 0.162
GeCl Germanium monochloride rClGe 2.164 2.326 0.162
BrF3 Bromine trifluoride rFBr 1.810 1.970 0.160
HPO HPO rPO 1.512 1.671 0.159
NaBr Sodium Bromide rNaBr 2.502 2.660 0.158
NCl nitrogen monochloride rNCl 1.611 1.769 0.158
NaCl Sodium Chloride rNaCl 2.361 2.517 0.157
SF Monosulfur monofluoride rSF 1.599 1.755 0.156
LiCl lithium chloride rLiCl 2.021 2.175 0.154
CCl2 dichloromethylene rCCl 1.711 1.865 0.153
SiF2 Silicon difluoride rFSi 1.590 1.743 0.153
NS Mononitrogen monosulfide rNS 1.497 1.649 0.152
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
PF5 Phosphorus pentafluoride rPF 1.577 1.729 0.152
P2H4 H2PPH2 rPP 2.219 2.371 0.152
C2 Carbon diatomic rCC 1.243 1.393 0.150
SiS silicon monosulfide rSiS 1.929 2.078 0.149
SiH3F monofluorosilane rSiF 1.595 1.742 0.147
ClS2 Sulfur chloride rSCl 2.071 2.217 0.146
O2 Oxygen diatomic rOO 1.208 1.351 0.144
SO2Cl2 Sulfuryl chloride rSO 1.443 1.587 0.144
BrF Bromine monofluoride rFBr 1.759 1.902 0.143
PO2 Phosphorus dioxide rPO 1.467 1.609 0.143
CaH Calcium monohydride rHCa 2.003 2.144 0.141
CaH Calcium monohydride rHCa 2.003 2.144 0.141
F3NO Nitrogen trifluoride oxide rNF 1.431 1.572 0.141
MgCl magnesium monochloride rMgCl 2.199 2.340 0.141
PCl5 Phosphorus pentachloride rPCl 2.214 2.354 0.140
C2H4S Thiirane rCS 1.815 1.953 0.138
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.919 0.138
F2SO Thionyl Fluoride rOS 1.413 1.550 0.138
C5H6 1,3-Cyclopentadiene rCC 1.540 1.403 -0.137
AlO Aluminum monoxide rAlO 1.618 1.754 0.136
Al2 Aluminum diatomic rAlAl 2.701 2.837 0.136
C2Cl2 dichloroacetylene rCCl 1.612 1.747 0.135
CH3COF Acetyl fluoride rCF 1.348 1.479 0.131
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.921 0.131
HOBr Hypobromous acid rBrO 1.834 1.965 0.131
HOBr Hypobromous acid rBrO 1.834 1.965 0.131
C2H6O2S Dimethyl sulfone rCS 1.777 1.907 0.130
CH3COCl Acetyl Chloride rCCl 1.798 1.928 0.130
N2O Nitrous oxide rNN 1.128 1.257 0.129
GeCl2 Germanium dichloride rClGe 2.186 2.314 0.128
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.931 0.128
N2F2 (Z)-Difluorodiazene rNF 1.384 1.512 0.128
AlF Aluminum monofluoride rAlF 1.654 1.782 0.128
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
AlCl3 Aluminum trichloride rAlCl 2.060 2.186 0.126
N2O3 Dinitrogen trioxide rNO 1.142 1.268 0.126
CH2O2 Dioxirane rOO 1.516 1.641 0.126
LiBr Lithium Bromide rLiBr 2.170 2.295 0.125
C12H8 biphenylene rCC 1.432 1.556 0.124
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.904 0.124
SOCl2 thionyl chloride rSO 1.443 1.567 0.124
LiCl- lithium chloride anion rLiCl 2.180 2.303 0.123
CH2Cl chloromethyl radical rCCl 1.691 1.814 0.123
BCl boron monochloride rBCl 1.719 1.842 0.123
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.701 -0.123
B2 Boron diatomic rBB 1.590 1.713 0.123
B2 Boron diatomic rBB 1.590 1.713 0.123
KH Potassium hydride rHK 2.243 2.365 0.123
AlN Aluminum nitride rNAl 1.786 1.909 0.122
Cl3PO Phosphoryl chloride rPO 1.455 1.577 0.122
Ne2 Neon dimer rNeNe 3.100 3.221 0.121
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.886 0.120
BC boron monocarbide rBC 1.491 1.611 0.120
AsF Arsenic monofluoride rFAs 1.736 1.856 0.120
SiO Silicon monoxide rSiO 1.510 1.630 0.120
NO+ nitric oxide cation rNO 1.066 1.186 0.120
C6H5Cl chlorobenzene rCCl 1.725 1.845 0.120
CH2Cl chloromethyl radical rCCl 1.691 1.810 0.119
F3PO Phosphoryl fluoride rPO 1.436 1.555 0.119
SiF4 Silicon tetrafluoride rSiF 1.554 1.672 0.118
BBr Boron monobromide rBBr 1.888 2.006 0.118
NF3 Nitrogen trifluoride rNF 1.365 1.482 0.118
CCl2O Phosgene rCCl 1.737 1.854 0.117
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.827 0.117
C2H4O Ethylene oxide rCO 1.425 1.542 0.116
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.932 0.116
CH3CH2Cl Ethyl chloride rCCl 1.789 1.904 0.115
HNO Nitrosyl hydride rNO 1.209 1.324 0.115
FNO3 Fluorine nitrate rFO 1.409 1.524 0.115
C2F2 difluoroacetylene rCC 1.187 1.301 0.115
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.928 0.115
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.921 0.114
CH3OCl methyl hypochlorite rCO 1.389 1.503 0.114
HFCO formyl fluoride rCF 1.338 1.452 0.114
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.831 0.113
CH2CHCl Ethene, chloro- rCCl 1.726 1.839 0.113
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.840 0.112
C3H6O Propylene oxide rCO 1.436 1.548 0.112
AsF Arsenic monofluoride rFAs 1.736 1.848 0.112
C5H6S Thiophene, 3-methyl- rCS 1.714 1.825 0.111
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.887 0.111
ClCN chlorocyanogen rCCl 1.629 1.740 0.111
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.910 0.111
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.904 0.110
C4H4S Thiophene rCS 1.714 1.824 0.110
C3H6S Thietane rCS 1.847 1.957 0.110
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.913 0.109
MgF Magnesium monofluoride rMgF 1.750 1.859 0.109
CF Fluoromethylidyne rCF 1.276 1.385 0.109
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.899 0.109
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.874 0.109
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.919 0.108
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.843 0.108
NO- nitric oxide anion rNO 1.258 1.366 0.108
HCF Fluoromethylene rCF 1.305 1.413 0.108
F2O Difluorine monoxide rFO 1.405 1.513 0.108
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.901 0.108
CS carbon monosulfide rCS 1.535 1.642 0.107
CHClCCl2 Trichloroethylene rCCl 1.720 1.827 0.107
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.527 0.106
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.925 0.106
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.547 0.105
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.274 0.104
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.821 0.104
CHClCCl2 Trichloroethylene rCCl 1.714 1.818 0.104
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.914 0.104
CH3Cl Methyl chloride rCCl 1.785 1.889 0.104
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
CH3SCH3 Dimethyl sulfide rCS 1.802 1.906 0.104
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.902 0.104
C3H7SH 1-Propanethiol rCS 1.820 1.923 0.103
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.907 0.103
CHCl3 Chloroform rCCl 1.762 1.865 0.103
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.902 0.103
CH3CH2SH ethanethiol rCS 1.820 1.923 0.103
MgCl2 Magnesium dichloride rMgCl 2.180 2.283 0.103
HCF Fluoromethylene rCF 1.305 1.408 0.103
C4H6 1-Methylcyclopropene rCC 1.476 1.578 0.102
CF2 Difluoromethylene rCF 1.297 1.399 0.102
CCl4 Carbon tetrachloride rCCl 1.767 1.869 0.102
CH2FCl fluorochloromethane rCCl 1.762 1.864 0.102
CF2 Difluoromethylene rCF 1.297 1.399 0.102
CH3CHNOH Acetaldoxime rNO 1.408 1.509 0.101
CHClCCl2 Trichloroethylene rCCl 1.712 1.813 0.101
CH2O2 Dioxirane rCO 1.388 1.489 0.101
H2O3 Hydrogen trioxide rOO 1.428 1.528 0.100
CH2Cl2 Methylene chloride rCCl 1.772 1.871 0.099
C4H8S Thiophene, tetrahydro- rCS 1.835 1.933 0.098
BeF Beryllium monofluoride rBeF 1.361 1.459 0.098
N2 Nitrogen diatomic rNN 1.098 1.196 0.098
N2 Nitrogen diatomic rNN 1.098 1.196 0.098
ClO Monochlorine monoxide rClO 1.596 1.694 0.098
ClO Monochlorine monoxide rClO 1.596 1.694 0.098
C2Cl4 Tetrachloroethylene rCCl 1.718 1.816 0.098
Na2Cl2 Disodium dichloride rNaCl 2.584 2.682 0.098
CFCl3 Trichloromonofluoromethane rCF 1.345 1.442 0.097
BeCl2 Beryllium chloride rBeCl 1.750 1.847 0.097
C4N2 2-Butynedinitrile rCN 1.140 1.237 0.097
CF2Cl2 difluorodichloromethane rCCl 1.744 1.841 0.097
C3H8O2 1,3-Propanediol rCO 1.410 1.506 0.096
N2O3 Dinitrogen trioxide rNO 1.202 1.297 0.095
C3F8 perfluoropropane rCF 1.330 1.425 0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
C4H6 Bicyclo[1.1.0]butane rCC 1.497 1.592 0.095
C2H4F2 1,2-difluoroethane rCF 1.390 1.485 0.095
C4N2 2-Butynedinitrile rCC 1.190 1.285 0.095
HCS+ Thioformyl cation rCS 1.478 1.573 0.095
CHF2Cl difluorochloromethane rCCl 1.747 1.841 0.094
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.447 0.094
HNO2 Nitrous acid rNO 1.169 1.263 0.094
CF2O Carbonic difluoride rCF 1.312 1.406 0.094
CO Carbon monoxide rCO 1.128 1.221 0.093
MgS magnesium sulfide rMgS 2.143 2.236 0.093
NO- nitric oxide anion rNO 1.258 1.351 0.093
CH3CHS Thioacetaldehyde rCS 1.610 1.703 0.093
GeF Germanium monofluoride rFGe 1.745 1.838 0.093
B2 Boron diatomic rBB 1.590 1.683 0.093
B2 Boron diatomic rBB 1.590 1.683 0.093
CH3F Methyl fluoride rCF 1.383 1.475 0.092
C2H5F fluoroethane rCF 1.398 1.490 0.092
CH3NO3 Methyl nitrate rNO 1.205 1.297 0.092
CF3I trifluoroiodomethane rCF 1.329 1.420 0.092
C3H6O Oxetane rCO 1.446 1.538 0.092
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.315 0.092
C3H8O2 Propylene glycol rCO 1.420 1.511 0.091
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.433 0.091
N2O4 Dinitrogen tetroxide rNO 1.190 1.281 0.091
H2CS Thioformaldehyde rCS 1.611 1.702 0.091
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.455 0.091
CH2F2 Methane, difluoro- rCF 1.351 1.441 0.090
C3 carbon trimer rCC 1.277 1.368 0.090
C3 carbon trimer rCC 1.277 1.367 0.090
C3 carbon trimer rCC 1.277 1.367 0.090
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.522 0.090
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.853 0.090
CH3NO2 Methane, nitro- rNO 1.224 1.314 0.090
NF nitrogen fluoride rNF 1.317 1.407 0.090
HNO3 Nitric acid rNO 1.406 1.496 0.090
NaF sodium fluoride rNaF 1.926 2.015 0.089
C2H4F2 1,2-difluoroethane rCF 1.390 1.479 0.089
HCP HCP rCP 1.542 1.631 0.089
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.417 0.089
CF3Br Bromotrifluoromethane rCF 1.327 1.416 0.089
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.429 0.089
CH2CHF Ethene, fluoro- rCF 1.347 1.436 0.089
C2F6 hexafluoroethane rCF 1.320 1.409 0.089
HNO3 Nitric acid rNO 1.199 1.287 0.088
C6H5NO2 Nitrobenzene rNO 1.223 1.311 0.088
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.233 0.088
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.413 0.088
C4H2O3 Maleic Anhydride rCO 1.386 1.474 0.088
BF Boron monofluoride rBF 1.267 1.354 0.088
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.393 0.088
NO2 Nitrogen dioxide rNO 1.193 1.281 0.087
BC boron monocarbide rBC 1.491 1.404 -0.087
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.507 0.087
C3H8O2 Methane, dimethoxy- rCO 1.382 1.469 0.087
CHBr3 bromoform rCBr 1.924 2.010 0.086
CH3Br methyl bromide rCBr 1.934 2.020 0.086
NF nitrogen fluoride rNF 1.317 1.403 0.086
O3 Ozone rOO 1.278 1.364 0.086
N2F2 (Z)-Difluorodiazene rNN 1.214 1.300 0.086
Li2O dilithium oxide rLiO 1.606 1.692 0.086
CF3COOH trifluoroacetic acid rCF 1.325 1.411 0.086
HNO2 Nitrous acid rNO 1.442 1.527 0.085
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.420 0.085
FCN Cyanogen fluoride rCF 1.262 1.347 0.085
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.507 0.085
C3O2 Carbon suboxide rCO 1.146 1.231 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.487 0.085
ClNO Nitrosyl chloride rNO 1.139 1.224 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.085
C6H5F Fluorobenzene rCF 1.354 1.439 0.085
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.583 0.085
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.592 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.559 0.084
F2 Fluorine diatomic rFF 1.412 1.496 0.084
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.428 0.084
HNO3 Nitric acid rNO 1.211 1.295 0.084
C2H5Br Ethyl bromide rCBr 1.950 2.034 0.084
CH3NO3 Methyl nitrate rNO 1.208 1.292 0.084
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.229 0.084
CBr4 Carbon tetrabromide rCBr 1.942 2.026 0.084
BeCl beryllium chloride rBeCl 1.797 1.881 0.084
BS boron sulfide rBS 1.609 1.693 0.083
CF4 Carbon tetrafluoride rCF 1.315 1.398 0.083
OCS Carbonyl sulfide rCS 1.560 1.643 0.083
CH2Br2 dibromomethane rCBr 1.925 2.008 0.083
CP Carbon monophosphide rCP 1.562 1.645 0.083
CH2FCl fluorochloromethane rCF 1.370 1.453 0.083
SeO Selenium monoxide rSeO 1.639 1.723 0.083
C4H8O2 Ethyl acetate rCO 1.345 1.428 0.083
C4H8O Furan, tetrahydro- rCO 1.428 1.511 0.083
CSe Carbon monoselenide rCSe 1.676 1.759 0.083
AlN Aluminum nitride rNAl 1.786 1.703 -0.083
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.298 0.083
CS2 Carbon disulfide rCS 1.554 1.637 0.083
PO Phosphorus monoxide rPO 1.476 1.558 0.083
CHF3 Methane, trifluoro- rCF 1.332 1.415 0.083
C4H10O Propane, 2-methoxy- rCO 1.422 1.504 0.082
C2H3Br vinyl bromide rCBr 1.884 1.966 0.082
C4H10O Methyl propyl ether rCO 1.408 1.490 0.082
C4H5NO 3-Methylisoxazole rCO 1.342 1.424 0.082
C3H3NO Isoxazole rNO 1.399 1.481 0.082
AlF3 Aluminum trifluoride rAlF 1.630 1.712 0.082
AlF3 Aluminum trifluoride rAlF 1.630 1.712 0.082
CF2Cl2 difluorodichloromethane rCF 1.345 1.427 0.082
C6F6 hexafluorobenzene rCF 1.325 1.407 0.082
BrCN Cyanogen bromide rCBr 1.789 1.871 0.082
N2H2 trans-diazine rNN 1.252 1.333 0.081
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.400 0.081
CH3PH2 Methyl phosphine rCP 1.858 1.939 0.081
HOF Hypofluorous acid rFO 1.442 1.523 0.081
CuCl Copper monochloride rCuCl 2.051 2.132 0.081
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.483 0.080
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.403 0.080
HCCF Fluoroacetylene rCF 1.279 1.359 0.080
BeO beryllium oxide rBeO 1.331 1.411 0.080
BeO beryllium oxide rBeO 1.331 1.411 0.080
C3H3NO Isoxazole rCO 1.344 1.424 0.080
C2N2 Cyanogen rCN 1.154 1.234 0.080
C4H5NO 3-Methylisoxazole rNO 1.403 1.483 0.080
BeS beryllium sulfide rBeS 1.742 1.821 0.080
BrO Bromine monoxide rOBr 1.718 1.797 0.079
FNO Nitrosyl fluoride rNO 1.136 1.215 0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.493 0.079
C4H10O Ethoxy ethane rCO 1.411 1.490 0.079
CF3 Trifluoromethyl radical rCF 1.318 1.396 0.078
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.560 0.078
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.498 0.078
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.293 0.078
BH3NH3 borane ammonia rBN 1.645 1.723 0.078
CHF2Cl difluorochloromethane rCF 1.350 1.428 0.078
Si2H6 disilane rSiSi 2.320 2.398 0.078
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.927 0.078
CH3ONO Methyl nitrite rNO 1.398 1.475 0.077
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.489 0.077
C2H6O2 1,2-Ethanediol rCO 1.420 1.497 0.077
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.484 0.077
FNO3 Fluorine nitrate rNO 1.184 1.261 0.077
C3O2 Carbon suboxide rCC 1.251 1.328 0.077
CN- cyanide anion rCN 1.177 1.253 0.076
CuO Copper Monoxide rCuO 1.724 1.801 0.076
C6H5OH phenol rCO 1.364 1.440 0.076
CH2PH H2CPH rCP 1.673 1.749 0.076
CH2PH H2CPH rCP 1.673 1.749 0.076
C3H6O 2-Propen-1-ol rCO 1.428 1.504 0.076
C4H6 1-Methylcyclopropene rCC 1.515 1.591 0.076
ClNO2 Nitryl chloride rNO 1.202 1.278 0.076
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.828 0.076
C4H2 Diacetylene rCC 1.205 1.281 0.076
C2HF3 Trifluoroethylene rCF 1.342 1.417 0.075
BrCN Cyanogen bromide rCN 1.158 1.233 0.075
C4 Carbon tetramer rCC 1.304 1.380 0.075
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.491 0.075
C2HF3 Trifluoroethylene rCF 1.316 1.391 0.075
BBr3 Boron tribromide rBBr 1.893 1.968 0.075
HBS hydrogen boron sulfide rBS 1.599 1.674 0.075
N2O3 Dinitrogen trioxide rNO 1.217 1.292 0.075
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.281 0.075
C3H4 cyclopropene rCC 1.509 1.584 0.075
BCl3 Borane, trichloro- rBCl 1.742 1.817 0.075
C3H3NO Oxazole rCO 1.357 1.432 0.075
B2Cl4 Diboron tetrachloride rBCl 1.750 1.824 0.074
LiOH lithium hydroxide rLiO 1.582 1.656 0.074
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.228 0.074
AlS Aluminum sulfide rAlS 2.029 2.103 0.074
C2H5N Aziridine rCN 1.475 1.549 0.074
HCCCN Cyanoacetylene rCN 1.161 1.235 0.074
H2CO Formaldehyde rCO 1.205 1.279 0.074
C5H8 Spiropentane rCC 1.520 1.594 0.074
CH3ONO Methyl nitrite rCO 1.437 1.511 0.074
FCN Cyanogen fluoride rCN 1.159 1.233 0.074
C3H4O Cyclopropanone rCO 1.191 1.265 0.074
HCO Formyl radical rCH 1.080 1.153 0.073
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.207 1.280 0.073
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.483 0.073
CH2NN diazomethane rCN 1.300 1.373 0.073
CH3CH(NH2)COOH Alanine rCO 1.192 1.265 0.073
HCCCN Cyanoacetylene rCC 1.206 1.279 0.073
C2H2 Acetylene rCC 1.203 1.275 0.073
HN3 hydrogen azide rNN 1.133 1.206 0.073
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.479 0.073
C2F4 Tetrafluoroethylene rCF 1.319 1.392 0.073
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.280 0.072
C4H5NO 3-Methylisoxazole rCN 1.310 1.382 0.072
ClCN chlorocyanogen rCN 1.161 1.233 0.072
C3H3NO Isoxazole rCN 1.309 1.381 0.072
C4H5N Cyclopropanecarbonitrile rCN 1.157 1.229 0.072
CO Carbon monoxide rCO 1.128 1.200 0.072
C4H8O2 Ethyl acetate rCO 1.345 1.417 0.072
C6H5CN phenyl cyanide rCN 1.158 1.230 0.071
C6H5CCH phenylacetylene rCC 1.208 1.279 0.071
CH3OCH3 Dimethyl ether rCO 1.411 1.482 0.071
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.511 0.071
CH3CCH propyne rCC 1.207 1.278 0.070
CH3CH2CHO Propanal rCO 1.210 1.280 0.070
C5H10O 2-Butanone, 3-methyl- rCO 1.217 1.287 0.070
HCCF Fluoroacetylene rCC 1.198 1.268 0.070
CH3OCHO methyl formate rCO 1.437 1.507 0.070
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.482 0.070
C2H2O2 Ethanedial rCO 1.212 1.282 0.070
HCOOH Formic acid rCO 1.343 1.413 0.070
C12H8 biphenylene rCC 1.370 1.440 0.070
CH3COCH3 Acetone rCO 1.215 1.284 0.069
CH3CN Acetonitrile rCN 1.157 1.226 0.069
CH3OCHO methyl formate rCO 1.334 1.403 0.069
C4H8O2 Ethyl acetate rCO 1.203 1.272 0.069
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.379 0.069
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCN 1.162 1.231 0.069
C4H6 Methylenecyclopropane rCC 1.542 1.611 0.069
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.228 0.069
C4H10O Methyl propyl ether rCO 1.413 1.482 0.069
HNCO Isocyanic acid rCO 1.164 1.233 0.069
AlH aluminum monohydride rAlH 1.648 1.717 0.069
C(CN)4 tetracyanomethane rCN 1.161 1.230 0.069
H2NCH2COOH Glycine rCO 1.357 1.426 0.069
CH3NO3 Methyl nitrate rCO 1.437 1.506 0.069
C5H9N Pentanenitrile rCN 1.159 1.228 0.069
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 1.515 0.069
C5H6 Cyclopropylacetylene rCC 1.211 1.279 0.068
HN3 hydrogen azide rNH 0.975 1.043 0.068
HCNO fulminic acid rCN 1.168 1.236 0.068
HCN Hydrogen cyanide rCN 1.156 1.224 0.068
HCN Hydrogen cyanide rCN 1.156 1.224 0.068
CH3CH2OH Ethanol rCO 1.431 1.499 0.068
CHONH2 formamide rCO 1.210 1.278 0.068
CF3COOH trifluoroacetic acid rCO 1.192 1.260 0.068
C6H5Br bromobenzene rCC 1.375 1.443 0.068
C5H12O Butane, 1-methoxy- rCO 1.415 1.483 0.068
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.012 0.068
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.415 0.067
C3H4N2 1H-Pyrazole rCN 1.332 1.399 0.067
CH3OCHO methyl formate rCO 1.200 1.267 0.067
HCNO fulminic acid rNO 1.199 1.266 0.067
C4F6 perfluorobutadiene rCF 1.323 1.390 0.067
CH3COOH Acetic acid rCO 1.361 1.428 0.067
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
C3H2N2 Malononitrile rCN 1.160 1.227 0.067
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.332 1.399 0.067
Cu2 Copper dimer rCuCu 2.220 2.286 0.067
C4H4O Furan rCO 1.362 1.429 0.067
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCC 1.317 1.384 0.067
C4H4N2 Succinonitrile rCN 1.161 1.228 0.067
CH3COCH2CH3 2-Butanone rCO 1.218 1.284 0.066
OCSe Carbonyl selenide rCO 1.159 1.225 0.066
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.934 0.066
C3H4 cyclopropene rCC 1.296 1.362 0.066
C3H4O Cyclopropanone rCC 1.575 1.641 0.066
CH3CCCH3 2-Butyne rCC 1.214 1.280 0.066
SiH+ silicon monohydride cation rHSi 1.504 1.570 0.066
CH2CCHCH3 1,2-Butadiene rCC 1.301 1.367 0.066
SiH Silylidyne rSiH 1.520 1.586 0.066
C4H5N (E)-2-Butenenitrile rCN 1.164 1.230 0.066
C3H3N acrylonitrile rCN 1.164 1.229 0.066
CHOCHCHCH3 2-Butenal rCO 1.219 1.285 0.066
N2O Nitrous oxide rNO 1.184 1.250 0.066
C2F4 Tetrafluoroethylene rCC 1.311 1.376 0.065
MgH magnesium monohydride rMgH 1.730 1.795 0.065
C4H6O Cyclobutanone rCO 1.202 1.267 0.065
C3H3NO Oxazole rCO 1.370 1.435 0.065
KF Potassium Fluoride rKF 2.171 2.237 0.065
C2H3CCH 1-Buten-3-yne rCC 1.215 1.280 0.065
CH2CO Ketene rCO 1.162 1.227 0.065
CH3CHO Acetaldehyde rCO 1.216 1.281 0.065
CH2CO Ketene rCC 1.314 1.379 0.065
C5H6 Cyclopropylacetylene rCC 1.422 1.487 0.065
C3H6 Cyclopropane rCC 1.501 1.566 0.065
BHCl2 Borane, dichloro- rBCl 1.750 1.815 0.065
CH3CH2SH ethanethiol rSH 1.322 1.387 0.065
CH2CHCHO Acrolein rCO 1.219 1.284 0.065
CH2CHOH ethenol rCC 1.326 1.391 0.065
HPO HPO rPH 1.433 1.498 0.065
CH3SiH3 methyl silane rSiC 1.869 1.933 0.064
C4H6 Methylenecyclopropane rCC 1.457 1.521 0.064
OCS Carbonyl sulfide rCO 1.160 1.224 0.064
CH3SeH Methane selenol rCSe 1.959 2.023 0.064
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.398 1.462 0.064
CH3CONH2 Acetamide rCO 1.220 1.284 0.064
C5H8 Spiropentane rCC 1.470 1.534 0.064
Si(CH3)4 tetramethylsilane rSiC 1.875 1.939 0.064
C5H10 2-Pentene, (E)- rCC 1.484 1.548 0.064
CH3OH Methyl alcohol rCO 1.427 1.491 0.064
C5H8O Cyclopentanone rCO 1.215 1.279 0.064
BHF2 Difluoroborane rBF 1.311 1.375 0.064
CH3OH Methyl alcohol rCO 1.427 1.490 0.063
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.412 0.063
PH phosphorus monohydride rHP 1.418 1.481 0.063
C4H4N2 1,3-Diazine rCN 1.328 1.391 0.063
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.288 0.063
C3H4N2 1H-Imidazole rCC 1.364 1.427 0.063
C3H6O3 1,3,5-Trioxane rCO 1.421 1.483 0.063
NH2OH hydroxylamine rNO 1.453 1.516 0.063
C5H6 1,3-Cyclopentadiene rCC 1.340 1.403 0.063
CO2 Carbon dioxide rCO 1.162 1.225 0.062
H2CCCCH2 Butatriene rCC 1.318 1.380 0.062
C4H8O2 Ethyl acetate rCO 1.203 1.265 0.062
CH2CCH2 allene rCC 1.308 1.370 0.062
CCl2O Phosgene rCO 1.177 1.239 0.062
CH3NC methyl isocyanide rCN 1.166 1.228 0.062
CH3CH(NH2)COOH Alanine rCO 1.347 1.409 0.062
CHCCH2CH3 1-Butyne rCC 1.217 1.279 0.062
CH2C(CH3)CH3 1-Propene, 2-methyl- rCC 1.330 1.392 0.062
PH phosphorus monohydride rHP 1.420 1.481 0.061
CH3I methyl iodide rCI 2.136 2.197 0.061
C4H2O3 Maleic Anhydride rCO 1.192 1.253 0.061
C3H4N2 1H-Pyrazole rNN 1.351 1.412 0.061
C2H2O4 Oxalic Acid rCO 1.205 1.266 0.061
NH2CONH2 Urea rCO 1.221 1.282 0.061
C2H2O4 Oxalic Acid rCO 1.205 1.266 0.061
HCOOH Formic acid rCO 1.202 1.263 0.061
C4H6 1-Methylcyclopropene rCC 1.300 1.361 0.061
C5H8O Cyclopentanone rCC 1.504 1.565 0.061
PH phosphorus monohydride rHP 1.418 1.479 0.061
CH3O Methoxy radical rCO 1.405 1.466 0.061
C4F6 perfluorobutadiene rCF 1.323 1.384 0.061
MgF2 Magnesium fluoride rFMg 1.770 1.830 0.060
C3H7NO dimethylformamide rCO 1.224 1.284 0.060
C3H7NO dimethylformamide rCO 1.224 1.284 0.060
C6H5CCH phenylacetylene rCC 1.388 1.448 0.060
H2NCH2COOH Glycine rCO 1.207 1.267 0.060
NH2CONH2 Urea rCO 1.221 1.281 0.060
NH2CONH2 Urea rCO 1.221 1.281 0.060
B2F4 Diboron tetrafluoride rBF 1.317 1.377 0.060
CH2CCl2 Ethene, 1,1-dichloro- rCC 1.324 1.384 0.060
C2H4O Ethylene oxide rCC 1.459 1.519 0.060
CH2CF2 Ethene, 1,1-difluoro- rCC 1.315 1.375 0.060
C2H4F2 1,2-difluoroethane rCC 1.493 1.553 0.060
HOCO+ Hydrocarboxyl cation rCO 1.209 1.268 0.060
CH3CH(NH2)COOH Alanine rCC 1.509 1.568 0.059
C4H6 Cyclobutene rCC 1.342 1.401 0.059
C3H8O2 Methane, dimethoxy- rCO 1.432 1.491 0.059
C6H5CN phenyl cyanide rCC 1.388 1.447 0.059
CH2NH Methanimine rCN 1.273 1.332 0.059
CH2CHOH ethenol rCO 1.372 1.431 0.059
PH phosphorus monohydride rPH 1.422 1.481 0.059
C3H4N2 1H-Imidazole rCN 1.314 1.372 0.059
PH phosphorus monohydride rHP 1.420 1.479 0.059
C8H8 cyclooctatetraene rCC 1.337 1.396 0.059
C2H5N Aziridine rCC 1.481 1.540 0.059
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.269 0.059
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCC 1.330 1.388 0.058
C3H3NO Oxazole rCC 1.353 1.411 0.058
C3H4N2 1H-Pyrazole rCC 1.374 1.432 0.058
C4H6 Bicyclo[1.1.0]butane rCC 1.498 1.556 0.058
CH3COCl Acetyl Chloride rCO 1.187 1.245 0.058
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.336 1.394 0.058
CH3COF Acetyl fluoride rCO 1.181 1.239 0.058
CH2CHCHCH2 1,3-Butadiene rCC 1.337 1.395 0.058
CHCCH2CH3 1-Butyne rCC 1.457 1.514 0.057
SiCl3CH3 methyltrichlorosilane rCSi 1.848 1.905 0.057
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.338 1.395 0.057
CH3SH Methanethiol rSH 1.329 1.386 0.057
CH2CCHCH3 1,2-Butadiene rCC 1.314 1.371 0.057
C6H10O cyclohexanone rCO 1.229 1.286 0.057
SiH2 silicon dihydride rSiH 1.514 1.571 0.057
SiH2 silicon dihydride rSiH 1.514 1.571 0.057
PH phosphorus monohydride rPH 1.422 1.479 0.057
HO2 Hydroperoxy radical rOO 1.331 1.387 0.057
C5H6 Cyclopropylacetylene rCC 1.503 1.559 0.056
C6H8 1,3,5-Hexatriene, (Z)- rCC 1.337 1.393 0.056
C5H8 Ethenylcyclopropane rCC 1.334 1.390 0.056
C6H5Cl chlorobenzene rCC 1.386 1.442 0.056
GeH germylidene rHGe 1.588 1.644 0.056
C4H4N2 Pyrazine rCN 1.338 1.394 0.056
C5H6S Thiophene, 3-methyl- rCC 1.423 1.479 0.056
C5H10 2-Pentene, (Z)- rCC 1.490 1.546 0.056
C2H2O4 Oxalic Acid rCO 1.336 1.392 0.056
C5H4O2 4-Cyclopentene-1,3-dione rCC 1.341 1.397 0.056
C4H6 Cyclobutene rCC 1.566 1.622 0.056
C4H4N2 Pyridazine rCC 1.375 1.431 0.056
C2H2O4 Oxalic Acid rCO 1.336 1.392 0.056
C5H10 2-Pentene, (E)- rCC 1.334 1.390 0.056
C3H3NO Oxazole rCN 1.292 1.347 0.056
CH3COOH Acetic acid rCO 1.212 1.268 0.056
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.521 1.577 0.056
H2S Hydrogen sulfide rSH 1.328 1.384 0.056
C6H12 Cyclohexane rCC 1.530 1.586 0.056
C4H2O3 Maleic Anhydride rCC 1.332 1.388 0.056
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.879 0.055
CH2CHCH3 Propene rCC 1.488 1.543 0.055
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.550 0.055
MgOH magnesium hydroxide rMgO 1.767 1.822 0.055
CH2CHCHCH2 1,3-Butadiene rCC 1.337 1.392 0.055
C4H4N2 Pyridazine rCN 1.341 1.396 0.055
PO Phosphorus monoxide rPO 1.476 1.421 -0.055
CH3CHNOH Acetaldoxime rCN 1.276 1.331 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCC 1.324 1.379 0.055
C5H10 2-Pentene, (Z)- rCC 1.338 1.393 0.055
C3H3N acrylonitrile rCC 1.426 1.481 0.055
C5H8 1,3-Butadiene, 2-methyl- rCC 1.340 1.395 0.055
BF3 Borane, trifluoro- rBF 1.307 1.362 0.055
C4H5N (E)-2-Butenenitrile rCC 1.336 1.391 0.055
C3H2N2 Malononitrile rCC 1.459 1.514 0.055
CH3CN Acetonitrile rCC 1.458 1.513 0.055
N3 azide radical rNN 1.181 1.236 0.055
C6H5NH2 aniline rCC 1.392 1.447 0.055
HFCO formyl fluoride rCO 1.181 1.236 0.055
CH3CCH propyne rCC 1.460 1.514 0.055
C3H3NO Isoxazole rCC 1.356 1.410 0.054
C5H8 Cyclobutane, methylene- rCC 1.331 1.385 0.054
CHONH2 formamide rCN 1.350 1.404 0.054
C2H4 Ethylene rCC 1.339 1.393 0.054
CH2NN diazomethane rNN 1.139 1.193 0.054
HCNO fulminic acid rHC 1.027 1.081 0.054
C2H3Br vinyl bromide rCC 1.332 1.386 0.054
C4H6 Cyclobutene rCC 1.517 1.570 0.053
C10H8 naphthalene rCC 1.420 1.473 0.053
C6H5OCH3 Anisole rCO 1.433 1.486 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.338 1.391 0.053
HBO Boron hydride oxide rBO 1.200 1.253 0.053
C4H4O Furan rCC 1.361 1.414 0.053
C5H5N Pyridine rCC 1.390 1.443 0.053
C10H8 naphthalene rCC 1.370 1.423 0.053
C3H3NO Oxazole rCN 1.395 1.449 0.053
C3H3N3 1,3,5-Triazine rCN 1.338 1.391 0.053
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.575 0.053
C5H5N Pyridine rCN 1.340 1.393 0.053
C4N2 2-Butynedinitrile rCC 1.370 1.423 0.053
C3H7N Cyclopropylamine rCN 1.428 1.481 0.053
C5H8 Cyclopentene rCC 1.540 1.593 0.053
HNC hydrogen isocyanide rCN 1.173 1.225 0.053
C5H6 1,3-Cyclopentadiene rCC 1.460 1.513 0.053
C6H5CH3 toluene rCC 1.394 1.446 0.052
CH2CHCl Ethene, chloro- rCC 1.332 1.384 0.052
CH2CHOCHCH2 Vinyl ether rCC 1.337 1.389 0.052
C3H3N acrylonitrile rCC 1.339 1.391 0.052
C4H4N2 Pyridazine rCC 1.396 1.448 0.052
CH2CHCHClCH3 1-Butene, 3-chloro- rCC 1.337 1.389 0.052
C8H8 cubane rCC 1.571 1.623 0.052
F3NO Nitrogen trifluoride oxide rNO 1.158 1.210 0.052
C3H6O 2-Propen-1-ol rCC 1.337 1.389 0.052
C6H6 Fulvene rCC 1.355 1.407 0.052
C4H4S Thiophene rCC 1.423 1.475 0.052
CF2O Carbonic difluoride rCO 1.174 1.226 0.052
DS Mercapto-d rSD 1.341 1.392 0.051
C3H7SH 1-Propanethiol rSH 1.336 1.387 0.051
CH2PH H2CPH rPH 1.420 1.471 0.051
CH2PH H2CPH rPH 1.420 1.471 0.051
HOCO+ Hydrocarboxyl cation rCO 1.140 1.191 0.051
MgH+ magnesium monohydride cation rHMg 1.652 1.703 0.051
C5H8 1,4-Pentadiene rCC 1.339 1.390 0.051
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.105 0.051
SH Mercapto radical rSH 1.341 1.392 0.051
HCCCN Cyanoacetylene rCC 1.376 1.427 0.051
C10H8 naphthalene rCC 1.410 1.461 0.051
CH2CHF Ethene, fluoro- rCC 1.329 1.380 0.051
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.339 1.390 0.051
C6H10 cyclohexene rCC 1.340 1.391 0.051
C12H8 biphenylene rCC 1.524 1.473 -0.051
C4H6O Cyclobutanone rCC 1.527 1.577 0.050
C4H5N Pyrrole rCC 1.417 1.467 0.050
C5H7N Cyclobutanecarbonitrile rCC 1.551 1.601 0.050
734 molecules.