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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 BLYP/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.368 4.940
C12H8 biphenylene rCC 1.370 2.951 1.581
Mg2 Magnesium diatomic rMgMg 3.891 2.714 -1.176
C12H8 biphenylene rCC 1.372 2.502 1.130
FO2 Dioxygen monofluoride rFO 1.649 2.755 1.106
NaK Sodium Potassium rNaK 3.589 2.851 -0.738
Na2 Sodium diatomic rNaNa 3.079 2.406 -0.672
FO2 Dioxygen monofluoride rOO 1.200 1.771 0.571
HClO4 perchloric acid rOCl 1.641 2.205 0.564
C4H6O2 2,3-Butanedione rCH 1.114 1.627 0.513
C4H6O2 2,3-Butanedione rCH 1.114 1.625 0.511
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.568 0.476
ClFO3 Perchloryl fluoride rFCl 1.598 2.059 0.461
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.571 0.458
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.567 0.454
NaLi lithium sodium rLiNa 2.889 2.455 -0.434
ClFO3 Perchloryl fluoride rClO 1.400 1.827 0.427
HClO4 perchloric acid rOCl 1.404 1.830 0.426
HClO4 perchloric acid rOCl 1.414 1.823 0.409
C4H8O2 1,3-Dioxane rCH 1.095 1.495 0.400
K2 Potassium dimer rKK 3.905 3.507 -0.398
OClO Chlorine dioxide rClO 1.470 1.828 0.358
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.384 0.354
H2SO4 Sulfuric acid rSO 1.574 1.920 0.346
ClF3 Chlorine trifluoride rFCl 1.597 1.936 0.339
GaF Gallium monofluoride rFGa 1.774 1.437 -0.337
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
GaH Gallium monohydride rHGa 1.663 1.350 -0.313
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.686 0.304
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.379 0.303
C2H6O2S Dimethyl sulfone rCS 1.777 2.074 0.297
SO2F2 Sulfuryl fluoride rFS 1.530 1.816 0.286
B2 Boron diatomic rBB 1.590 1.325 -0.265
SO3 Sulfur trioxide rSO 1.418 1.663 0.245
CaF Calcuium monofluoride rFCa 1.967 2.206 0.239
Na2Cl2 Disodium dichloride rNaCl 2.584 2.347 -0.237
SF4 Sulfur tetrafluoride rSF 1.545 1.782 0.237
SOCl2 thionyl chloride rSCl 2.076 2.312 0.236
N2O4 Dinitrogen tetroxide rNN 1.782 2.017 0.235
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.987 0.235
He2+ helium dimer cation rHeHe 1.081 1.315 0.234
Cl2+ chlorine diatomic cation rClCl 1.892 2.123 0.231
SO2F2 Sulfuryl fluoride rOS 1.405 1.634 0.229
Cl3PO Phosphoryl chloride rPCl 1.989 2.211 0.222
CHF2Cl difluorochloromethane rCCl 1.747 1.968 0.221
SO2 Sulfur dioxide rSO 1.432 1.648 0.215
SF6 Sulfur Hexafluoride rSF 1.561 1.774 0.213
H2SO4 Sulfuric acid rSO 1.422 1.635 0.213
ClF3 Chlorine trifluoride rFCl 1.697 1.909 0.212
F2SO Thionyl Fluoride rFS 1.585 1.797 0.212
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 2.010 0.211
ClNO2 Nitryl chloride rNCl 1.840 2.050 0.210
C2H6O2S Dimethyl sulfone rSO 1.431 1.639 0.208
NCl nitrogen monochloride rNCl 1.611 1.819 0.208
ClS2 Sulfur chloride rSCl 2.071 2.274 0.203
F2SO Thionyl Fluoride rOS 1.413 1.613 0.201
NaH sodium hydride rNaH 1.887 1.687 -0.200
NaH sodium hydride rNaH 1.887 1.687 -0.200
CH3NO3 Methyl nitrate rNO 1.402 1.599 0.197
C2F6 hexafluoroethane rCC 1.560 1.756 0.196
CF2Cl2 difluorodichloromethane rCCl 1.744 1.939 0.195
SSO Disulfur monoxide rSO 1.456 1.650 0.193
NCl nitrogen monochloride rNCl 1.611 1.803 0.192
SF5Cl sulfur chloropentafluoride rFS 1.576 1.766 0.190
ClO Monochlorine monoxide rClO 1.596 1.785 0.189
ClO Monochlorine monoxide rClO 1.596 1.785 0.189
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.595 0.188
SO2Cl2 Sulfuryl chloride rSO 1.443 1.629 0.186
PCl5 Phosphorus pentachloride rPCl 2.020 2.206 0.186
NaBr Sodium Bromide rNaBr 2.502 2.319 -0.183
OH- hydroxide anion rOH 0.964 1.146 0.182
C3F8 perfluoropropane rCC 1.546 1.723 0.177
N2F2 (Z)-Difluorodiazene rNN 1.214 1.391 0.177
F3PO Phosphoryl fluoride rPF 1.524 1.701 0.177
FNO3 Fluorine nitrate rNO 1.507 1.680 0.173
PF5 Phosphorus pentafluoride rPF 1.534 1.706 0.172
CCl2 dichloromethylene rCCl 1.711 1.881 0.170
CaCl calcium monochloride rClCa 2.437 2.605 0.168
O2+ diatomic oxygen cation rOO 1.116 1.280 0.164
O2+ diatomic oxygen cation rOO 1.116 1.280 0.164
S2Cl2 Disulfur dichloride rSCl 2.057 2.219 0.162
HNO3 Nitric acid rNO 1.406 1.568 0.162
Cl2 Chlorine diatomic rClCl 1.988 2.149 0.161
Cl2 Chlorine diatomic rClCl 1.988 2.149 0.161
CO Carbon monoxide rCO 1.128 1.288 0.159
CH2FCl fluorochloromethane rCCl 1.762 1.921 0.159
AlN Aluminum nitride rNAl 1.786 1.628 -0.158
PO2 Phosphorus dioxide rPO 1.467 1.625 0.158
NO+ nitric oxide cation rNO 1.066 1.222 0.157
FNO Nitrosyl fluoride rNO 1.136 1.292 0.156
SeO2 Selenium dioxide rSeO 1.607 1.761 0.154
BrO Bromine monoxide rOBr 1.718 1.871 0.154
F3NO Nitrogen trifluoride oxide rNO 1.158 1.311 0.153
SO+ sulfur monoxide cation rOS 1.424 1.577 0.153
SSO Disulfur monoxide rSS 1.884 2.037 0.152
SOCl2 thionyl chloride rSO 1.443 1.593 0.150
NaF sodium fluoride rNaF 1.926 1.776 -0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
Cl2O Dichlorine monoxide rClO 1.696 1.842 0.146
HOCl hypochlorous acid rClO 1.691 1.837 0.146
CH3ONO Methyl nitrite rNO 1.398 1.544 0.146
LiCl- lithium chloride anion rLiCl 2.180 2.034 -0.146
GeF Germanium monofluoride rFGe 1.745 1.600 -0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
N2H4 Hydrazine rNN 1.446 1.590 0.144
SCl sulfur monochloride rSCl 1.975 2.119 0.143
SCl sulfur monochloride rSCl 1.975 2.119 0.143
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.627 0.142
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.905 0.142
ClF Chlorine monofluoride rFCl 1.628 1.770 0.142
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
NaCl Sodium Chloride rNaCl 2.361 2.221 -0.140
CH3NO2 Methane, nitro- rCN 1.489 1.628 0.139
SCl2 Sulfur dichloride rSCl 2.014 2.153 0.139
SCl2 Sulfur dichloride rSCl 2.014 2.153 0.139
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.553 0.139
CF3Br Bromotrifluoromethane rCBr 1.923 2.061 0.138
NO2 Nitrogen dioxide rNO 1.193 1.331 0.137
FNO3 Fluorine nitrate rNO 1.184 1.321 0.137
SF4 Sulfur tetrafluoride rSF 1.646 1.782 0.136
PF3 Phosphorus trifluoride rPF 1.561 1.697 0.136
CCl2O Phosgene rCCl 1.737 1.871 0.135
GaCl3 Gallium trichloride rClGa 2.180 2.046 -0.134
F3PO Phosphoryl fluoride rPO 1.436 1.570 0.134
PCl3 Phosphorus trichloride rPCl 2.043 2.177 0.134
GeH3CH3 methyl germane rHGe 1.529 1.396 -0.133
C2H2O4 Oxalic Acid rCO 1.205 1.337 0.132
PF5 Phosphorus pentafluoride rPF 1.577 1.708 0.131
SO Sulfur monoxide rOS 1.500 1.631 0.131
SO Sulfur monoxide rOS 1.500 1.631 0.131
C2H2O4 Oxalic Acid rCO 1.205 1.335 0.130
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
N2O4 Dinitrogen tetroxide rNO 1.190 1.319 0.129
HCl+ hydrogen chloride cation rHCl 1.315 1.443 0.128
CF3COOH trifluoroacetic acid rCC 1.546 1.674 0.128
ClNO Nitrosyl chloride rNO 1.139 1.266 0.127
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
PO- phosphorus monoxide anion rOP 1.540 1.665 0.125
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.619 0.125
CH3COCl Acetyl Chloride rCCl 1.798 1.922 0.124
N2O3 Dinitrogen trioxide rNO 1.142 1.266 0.124
C2Cl2 dichloroacetylene rCCl 1.612 1.735 0.124
HN3 hydrogen azide rNH 0.975 1.098 0.123
HNO3 Nitric acid rNO 1.199 1.322 0.123
N2O3 Dinitrogen trioxide rNO 1.202 1.325 0.123
NH+ imidogen cation rHN 1.070 1.192 0.122
HNO3 Nitric acid rNO 1.211 1.333 0.122
CH3NO3 Methyl nitrate rNO 1.205 1.327 0.122
NH2CONH2 Urea rCN 1.378 1.499 0.121
NH2CONH2 Urea rCN 1.378 1.499 0.121
NH2CONH2 Urea rCN 1.378 1.499 0.121
ClCN chlorocyanogen rCCl 1.629 1.750 0.121
HNO2 Nitrous acid rNO 1.169 1.289 0.120
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.290 0.120
C6H5NO2 Nitrobenzene rNO 1.223 1.343 0.120
C4H8O2 Ethyl acetate rCO 1.345 1.465 0.120
HOCO+ Hydrocarboxyl cation rCO 1.209 1.327 0.118
CHONH2 formamide rCN 1.350 1.468 0.118
CH3OCHO methyl formate rCO 1.334 1.452 0.118
N2O Nitrous oxide rNN 1.128 1.246 0.118
CH3OCl methyl hypochlorite rCO 1.389 1.506 0.117
MgOH magnesium hydroxide rOH 0.940 1.057 0.117
LiOH lithium hydroxide rLiO 1.582 1.466 -0.115
CH3NO3 Methyl nitrate rNO 1.208 1.323 0.115
PF+ phosphorus monofluoride cation rFP 1.500 1.615 0.115
CH3NO2 Methane, nitro- rNO 1.224 1.338 0.114
S2+ sulfur dimer cation rSS 1.825 1.939 0.114
NS+ nitrogen sulfide cation rNS 1.440 1.554 0.114
CaOH Calcium monohydroxide rOCa 1.976 2.090 0.114
C12H8 biphenylene rCC 1.432 1.546 0.114
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.880 0.113
SeO Selenium monoxide rSeO 1.639 1.753 0.113
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.328 0.113
N2O3 Dinitrogen trioxide rNN 1.864 1.976 0.112
C4H8O2 Ethyl acetate rCO 1.345 1.457 0.112
O2 Oxygen diatomic rOO 1.208 1.319 0.112
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.068 0.112
LiBr Lithium Bromide rLiBr 2.170 2.059 -0.111
NF3 Nitrogen trifluoride rNF 1.365 1.476 0.111
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.821 0.111
NO Nitric oxide rNO 1.154 1.265 0.111
N2O Nitrous oxide rNO 1.184 1.295 0.110
ClNO2 Nitryl chloride rNO 1.202 1.312 0.110
CH2Cl chloromethyl radical rCCl 1.691 1.801 0.110
CO+ carbon monoxide cation rCO 1.115 1.225 0.110
CO+ carbon monoxide cation rCO 1.115 1.225 0.110
N3 azide radical rNN 1.181 1.291 0.110
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.891 0.110
H2O2 Hydrogen peroxide rOH 0.950 1.060 0.110
CH3ONO Methyl nitrite rNO 1.182 1.291 0.109
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.324 0.109
PCl phosphorus chloride rPCl 2.018 2.126 0.109
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.606 0.108
SeO Selenium monoxide rSeO 1.639 1.748 0.108
CCl4 Carbon tetrachloride rCCl 1.767 1.875 0.108
HN3 hydrogen azide rNN 1.133 1.241 0.108
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.874 0.108
C6H5NO2 Nitrobenzene rCN 1.486 1.593 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
O3 Ozone rOO 1.278 1.385 0.107
C3H8O2 Methane, dimethoxy- rCO 1.382 1.489 0.107
OH+ hydoxyl cation rHO 1.029 1.135 0.106
O2 Oxygen diatomic rOO 1.208 1.314 0.106
HO2 Hydroperoxy radical rOH 0.971 1.077 0.106
CF4 Carbon tetrafluoride rCF 1.315 1.421 0.106
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.329 0.106
HOF Hypofluorous acid rOH 0.960 1.065 0.105
OH+ hydoxyl cation rHO 1.029 1.134 0.105
LiF lithium fluoride rLiF 1.564 1.460 -0.104
C6H5Cl chlorobenzene rCCl 1.725 1.829 0.104
HNO2 Nitrous acid rNO 1.442 1.546 0.104
S2Cl2 Disulfur dichloride rSS 1.931 2.035 0.104
C3H4N2 1H-Pyrazole rNN 1.351 1.454 0.103
Be2 Beryllium diatomic rBeBe 2.460 2.357 -0.103
GaF3 Gallium trifluoride rFGa 1.725 1.622 -0.103
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.906 0.103
N2O3 Dinitrogen trioxide rNO 1.217 1.320 0.103
Cl3PO Phosphoryl chloride rPO 1.455 1.557 0.102
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.892 0.102
C4H2O3 Maleic Anhydride rCO 1.386 1.488 0.102
CaH Calcium monohydride rHCa 2.003 2.104 0.102
CaH Calcium monohydride rHCa 2.003 2.104 0.102
CH2NN diazomethane rNN 1.139 1.241 0.102
N2 Nitrogen diatomic rNN 1.098 1.199 0.102
N2 Nitrogen diatomic rNN 1.098 1.199 0.102
CHCl3 Chloroform rCCl 1.762 1.863 0.101
C3H8O2 1,3-Propanediol rCO 1.410 1.511 0.101
N2H2 trans-diazine rNN 1.252 1.353 0.101
CH2O2 Dioxirane rCO 1.388 1.489 0.101
NO- nitric oxide anion rNO 1.258 1.359 0.101
ArH+ Argon hydride cation rHAr 1.292 1.392 0.100
HCOOH Formic acid rCO 1.343 1.443 0.100
CH3CONH2 Acetamide rCN 1.380 1.480 0.100
CHClCCl2 Trichloroethylene rCCl 1.720 1.820 0.100
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
PO Phosphorus monoxide rPO 1.476 1.576 0.100
CH2Cl chloromethyl radical rCCl 1.691 1.791 0.100
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.592 0.100
H2O3 Hydrogen trioxide rOH 0.963 1.062 0.099
As2 Arsenic diatomic rAsAs 2.103 2.004 -0.099
HNO Nitrosyl hydride rNO 1.209 1.308 0.099
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.118 0.099
OH Hydroxyl radical rOH 0.970 1.068 0.098
DO Hydroxyl-d rDO 0.970 1.068 0.098
C5H8O Cyclopentanone rCC 1.504 1.602 0.098
CHClCCl2 Trichloroethylene rCCl 1.712 1.809 0.097
C3H7N Cyclopropylamine rCN 1.428 1.525 0.097
NH Imidogen rHN 1.034 1.131 0.097
NH Imidogen rHN 1.034 1.131 0.097
NO- nitric oxide anion rNO 1.258 1.355 0.097
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.814 0.096
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.122 0.096
C2F6 hexafluoroethane rCF 1.320 1.416 0.096
HOBr Hypobromous acid rBrO 1.834 1.930 0.096
HOBr Hypobromous acid rBrO 1.834 1.930 0.096
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.449 0.096
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.401 0.096
C2H6O2 1,2-Ethanediol rOH 0.950 1.046 0.096
HF Hydrogen fluoride rHF 0.917 1.012 0.095
DF Hydrofluoric acid-d rDF 0.917 1.013 0.095
SiHCl3 Trichlorosilane rSiCl 2.020 2.115 0.095
NH Imidogen rNH 1.036 1.131 0.095
NH Imidogen rNH 1.036 1.131 0.095
C3O2 Carbon suboxide rCO 1.146 1.240 0.094
F3NO Nitrogen trifluoride oxide rNF 1.431 1.525 0.094
CF2 Difluoromethylene rCF 1.297 1.392 0.094
HNO2 Nitrous acid rOH 0.959 1.053 0.094
CF3COOH trifluoroacetic acid rCO 1.353 1.447 0.094
HCNO fulminic acid rNO 1.199 1.293 0.094
HOBr Hypobromous acid rOH 0.961 1.055 0.094
HOBr Hypobromous acid rOH 0.961 1.055 0.094
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.874 0.094
HNO3 Nitric acid rOH 0.964 1.058 0.094
C2Cl4 Tetrachloroethylene rCCl 1.718 1.812 0.094
SiF4 Silicon tetrafluoride rSiF 1.554 1.648 0.094
CH3CHNOH Acetaldoxime rOH 0.956 1.050 0.094
HOCl hypochlorous acid rOH 0.964 1.057 0.093
MgH+ magnesium monohydride cation rHMg 1.652 1.559 -0.093
S2 Sulfur diatomic rSS 1.889 1.982 0.093
CH2CHCl Ethene, chloro- rCCl 1.726 1.819 0.093
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.820 0.092
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.587 0.092
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.440 0.092
CaOH Calcium monohydroxide rHO 0.930 1.022 0.092
C2H5N Aziridine rCN 1.475 1.567 0.092
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.904 0.091
CF3COOH trifluoroacetic acid rCF 1.325 1.416 0.091
CF2 Difluoromethylene rCF 1.297 1.389 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.890 0.091
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.410 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
CHClCCl2 Trichloroethylene rCCl 1.714 1.805 0.091
H2NCH2COOH Glycine rCO 1.357 1.448 0.091
CF3 Trifluoromethyl radical rCF 1.318 1.409 0.091
CF2O Carbonic difluoride rCF 1.312 1.402 0.090
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.128 0.090
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.510 0.090
CH3COOH Acetic acid rCO 1.361 1.451 0.090
SF Monosulfur monofluoride rSF 1.599 1.689 0.090
C3H3NO Isoxazole rNO 1.399 1.489 0.090
CH3OH Methyl alcohol rOH 0.956 1.046 0.090
CH3OH Methyl alcohol rOH 0.956 1.046 0.090
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.807 0.089
C4H5NO 3-Methylisoxazole rCN 1.310 1.399 0.089
CF2O Carbonic difluoride rCO 1.174 1.263 0.089
CHF3 Methane, trifluoro- rCF 1.332 1.421 0.089
C4N2 2-Butynedinitrile rCN 1.140 1.229 0.089
CF3COOH trifluoroacetic acid rHO 0.960 1.049 0.089
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.417 0.089
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.430 0.088
C4H10O Methyl propyl ether rCO 1.408 1.496 0.088
H2SO4 Sulfuric acid rOH 0.970 1.058 0.088
N(CH3)3 Trimethylamine rCN 1.451 1.539 0.088
S2 Sulfur diatomic rSS 1.889 1.977 0.088
NH2OH hydroxylamine rOH 0.962 1.050 0.088
S8 Octasulfur rSS 2.059 2.147 0.088
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.863 0.087
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.519 0.087
Al2 Aluminum diatomic rAlAl 2.701 2.614 -0.087
C6H5OH phenol rOH 0.956 1.043 0.087
C3H6O 2-Propen-1-ol rOH 0.960 1.047 0.087
H2O Water rOH 0.958 1.044 0.087
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.821 0.086
C2F4 Tetrafluoroethylene rCC 1.311 1.397 0.086
HCNO fulminic acid rCN 1.168 1.254 0.086
C4H5NO 3-Methylisoxazole rNO 1.403 1.489 0.086
C3H3NO Isoxazole rCN 1.309 1.394 0.085
C4H4N2 1,3-Diazine rCN 1.328 1.413 0.085
CH2Cl2 Methylene chloride rCCl 1.772 1.857 0.085
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.497 0.085
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.394 0.084
HOCO+ Hydrocarboxyl cation rCO 1.140 1.224 0.084
CH2 Methylene rCH 1.085 1.169 0.084
CH2 Methylene rCH 1.085 1.169 0.084
CH2 Methylene rCH 1.085 1.169 0.084
CH2 Methylene rCH 1.085 1.169 0.084
C4H10O Ethoxy ethane rCO 1.411 1.495 0.084
NH2 Amino radical rNH 1.024 1.108 0.084
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.487 0.084
HClO4 perchloric acid rHO 0.980 1.064 0.084
N2H2 trans-diazine rNH 1.028 1.112 0.084
CH3CH2Cl Ethyl chloride rCCl 1.789 1.873 0.084
SiH2Cl2 dichlorosilane rSiCl 2.033 2.117 0.084
PBr3 Phosphorus tribromide rPBr 2.220 2.304 0.084
CH2CHOH ethenol rOH 0.960 1.044 0.084
CO2 Carbon dioxide rCO 1.162 1.245 0.083
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.423 0.083
CH3COCH2CH3 2-Butanone rCC 1.512 1.595 0.083
CH3COF Acetyl fluoride rCC 1.503 1.586 0.083
CF3Br Bromotrifluoromethane rCF 1.327 1.409 0.083
C2H6N2O2 Dimethylnitroamine rCN 1.460 1.543 0.082
CH3COF Acetyl fluoride rCO 1.181 1.263 0.082
C3F8 perfluoropropane rCF 1.330 1.412 0.082
HOCO+ Hydrocarboxyl cation rHO 0.977 1.058 0.081
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.871 0.081
C4H5NO 3-Methylisoxazole rCO 1.342 1.423 0.081
BC boron monocarbide rBC 1.491 1.410 -0.081
C2H5F fluoroethane rCC 1.505 1.586 0.081
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.879 0.081
Ne2+ Neon dimer cation rNeNe 1.765 1.684 -0.081
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.497 0.081
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.491 0.081
C3H6O Oxetane rCO 1.446 1.526 0.080
C4H9N Pyrrolidine rCN 1.469 1.549 0.080
CH3CHNOH Acetaldoxime rNO 1.408 1.488 0.080
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.873 0.080
HNCO Isocyanic acid rCN 1.214 1.294 0.080
CH3OCH3 Dimethyl ether rCO 1.411 1.491 0.080
CH3COCH2CH3 2-Butanone rCC 1.507 1.587 0.080
HFCO formyl fluoride rCO 1.181 1.261 0.080
FCN Cyanogen fluoride rCF 1.262 1.342 0.080
SiCl2 Dichlorosilylene rSiCl 2.076 2.156 0.080
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.460 0.080
HCl Hydrogen chloride rHCl 1.275 1.354 0.080
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.502 0.080
DCl Hydrochloric acid-d rDCl 1.275 1.354 0.080
HCNO fulminic acid rHC 1.027 1.106 0.079
C4H10O Propane, 2-methoxy- rCO 1.422 1.501 0.079
NH2OH hydroxylamine rNH 1.016 1.095 0.079
C3H6O3 1,3,5-Trioxane rCO 1.421 1.499 0.079
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.873 0.079
C3H3NO Oxazole rCO 1.357 1.436 0.079
C3H3NO Isoxazole rCO 1.344 1.423 0.079
MgO magnesium oxide rMgO 1.749 1.670 -0.079
NH2OH hydroxylamine rNO 1.453 1.532 0.079
ClS2 Sulfur chloride rSS 1.906 1.984 0.078
CH3NHCH3 Dimethylamine rCN 1.462 1.540 0.078
OCS Carbonyl sulfide rCO 1.160 1.238 0.078
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.508 0.078
PF phosphorus monofluoride rPF 1.593 1.671 0.078
HCO Formyl radical rCH 1.080 1.158 0.078
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.490 0.078
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.427 0.078
HNCO Isocyanic acid rNH 0.995 1.072 0.078
CO Carbon monoxide rCO 1.128 1.206 0.077
H2S2 HSSH rSS 2.056 2.134 0.077
HNCO Isocyanic acid rCO 1.164 1.240 0.077
HCOOH Formic acid rOH 0.972 1.048 0.076
CH3CHNOH Acetaldoxime rCN 1.276 1.352 0.076
LiCl lithium chloride rLiCl 2.021 1.944 -0.076
SiF2 Silicon difluoride rFSi 1.590 1.666 0.076
C4H6O Cyclobutanone rCC 1.527 1.603 0.076
C4H10O Methyl propyl ether rCO 1.413 1.489 0.076
CH3CH2CHO Propanal rCC 1.509 1.585 0.076
CH3CHO Acetaldehyde rCC 1.501 1.576 0.076
C2H5N Aziridine rNH 1.016 1.092 0.076
C4H10O2 Ethane, 1,2-dimethoxy- rCC 1.504 1.580 0.076
C5H11N Piperidine rCN 1.472 1.548 0.076
C3H8O2 Propylene glycol rCC 1.540 1.615 0.075
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.585 0.075
C3H4N2 1H-Pyrazole rCN 1.332 1.407 0.075
CH3CH2OH Ethanol rOH 0.971 1.046 0.075
C2H8N2 Ethylenediamine rCN 1.469 1.544 0.075
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.495 0.075
C5H12O Butane, 1-methoxy- rCO 1.415 1.490 0.075
C3H3NO Oxazole rCN 1.292 1.366 0.075
C3H3N3 1,3,5-Triazine rCN 1.338 1.412 0.074
H2NCH2COOH Glycine rOH 0.974 1.048 0.074
C2H4O Ethylene oxide rCO 1.425 1.499 0.074
C4H4N2 Pyrazine rCN 1.338 1.411 0.074
C2F4 Tetrafluoroethylene rCF 1.319 1.393 0.074
CH3ONO Methyl nitrite rCO 1.437 1.511 0.074
N2H4 Hydrazine rNH 1.016 1.090 0.074
CH2CO Ketene rCO 1.162 1.236 0.074
C5H11N Piperidine rCN 1.472 1.545 0.073
CH Methylidyne rCH 1.120 1.193 0.073
OCSe Carbonyl selenide rCO 1.159 1.232 0.073
C2HF3 Trifluoroethylene rCF 1.316 1.389 0.073
C2F2 difluoroacetylene rCC 1.187 1.259 0.073
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.398 0.073
HF+ hydrogen fluoride cation rHF 1.014 1.087 0.073
C4H2O3 Maleic Anhydride rCO 1.192 1.265 0.073
C3H8O2 Propylene glycol rOH 1.000 1.072 0.072
CF3COOH trifluoroacetic acid rCO 1.192 1.264 0.072
CH3NH2 methyl amine rCN 1.471 1.543 0.072
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.478 0.072
SiH3Cl chlorosilane rSiCl 2.051 2.122 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
C2N2 Cyanogen rCN 1.154 1.226 0.072
CH3Cl Methyl chloride rCCl 1.785 1.857 0.072
C4H4N2 Pyridazine rCN 1.341 1.413 0.072
C2H6O2 1,2-Ethanediol rCO 1.420 1.491 0.071
CH2NH Methanimine rNH 1.023 1.094 0.071
CH3OCHO methyl formate rCO 1.437 1.508 0.071
C3H6O 2-Propen-1-ol rCO 1.428 1.499 0.071
H2NCH2COOH Glycine rCN 1.469 1.540 0.071
CF Fluoromethylidyne rCF 1.276 1.347 0.071
C3H4N2 1H-Imidazole rCN 1.382 1.453 0.071
CH2F2 Methane, difluoro- rCF 1.351 1.421 0.070
C5H5N Pyridine rCN 1.340 1.410 0.070
CH3COCH3 Acetone rCC 1.515 1.585 0.070
MgCl2 Magnesium dichloride rMgCl 2.180 2.110 -0.070
C3H3NO Oxazole rCN 1.395 1.466 0.070
C2H2O2 Ethanedial rCC 1.526 1.596 0.070
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.280 0.070
SeS Selenium monosulfide rSSe 2.037 2.106 0.070
Se2 Selenium diatomic rSeSe 2.166 2.236 0.070
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.510 0.070
C4F6 perfluorobutadiene rCC 1.336 1.406 0.070
CH3CH2NH2 Ethylamine rCN 1.475 1.544 0.069
NH2CONH2 Urea rNH 0.998 1.067 0.069
NH2CONH2 Urea rNH 0.998 1.067 0.069
NH2CONH2 Urea rNH 0.998 1.067 0.069
C2H3N3 1H-1,2,4-Triazole rNH 0.990 1.059 0.069
HNO Nitrosyl hydride rNH 1.090 1.159 0.069
GeH3CH3 methyl germane rCGe 1.945 1.877 -0.069
NF nitrogen fluoride rNF 1.317 1.386 0.069
C4H4O Furan rCO 1.362 1.431 0.069
FCN Cyanogen fluoride rCN 1.159 1.228 0.069
C4H8O Furan, tetrahydro- rCO 1.428 1.496 0.068
NH2CN cyanamide rNH 1.001 1.069 0.068
C4F6 perfluorobutadiene rCC 1.336 1.404 0.068
C4H10O Propane, 2-methoxy- rCC 1.519 1.586 0.067
C3H7N Cyclopropylamine rNH 1.011 1.078 0.067
C3H4N2 1H-Imidazole rCN 1.314 1.381 0.067
CH3CONH2 Acetamide rCC 1.519 1.586 0.067
MgF2 Magnesium fluoride rFMg 1.770 1.703 -0.067
H2NCH2COOH Glycine rNH 1.014 1.081 0.067
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 1.559 0.067
C4H6 1-Methylcyclopropene rCC 1.476 1.543 0.067
C5H10 2-Pentene, (E)- rCC 1.484 1.551 0.067
C3H4O Cyclopropanone rCO 1.191 1.258 0.067
MgOH magnesium hydroxide rMgO 1.767 1.833 0.066
C12H8 biphenylene rCC 1.524 1.458 -0.066
C4F6 perfluorobutadiene rCF 1.323 1.389 0.066
NH3 Ammonia rNH 1.012 1.078 0.066
C4F6 perfluorobutadiene rCF 1.323 1.389 0.066
C3H3NO Oxazole rCO 1.370 1.435 0.065
C6H5OH phenol rCO 1.364 1.429 0.065
NF nitrogen fluoride rNF 1.317 1.382 0.065
C3 carbon trimer rCC 1.277 1.343 0.065
C3H6O Propylene oxide rCO 1.436 1.501 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
HBr+ hydrogen bromide cation rHBr 1.448 1.513 0.065
C5H11N Piperidine rNH 1.015 1.080 0.065
CH3O Methoxy radical rCO 1.405 1.470 0.065
CCl2O Phosgene rCO 1.177 1.241 0.065
CH3NO3 Methyl nitrate rCO 1.437 1.501 0.064
C3H7NO dimethylformamide rCN 1.391 1.455 0.064
C3H7NO dimethylformamide rCN 1.391 1.455 0.064
NF2 Difluoroamino radical rNF 1.370 1.434 0.064
C5H11N Piperidine rNH 1.015 1.079 0.064
Se2 Selenium diatomic rSeSe 2.166 2.230 0.064
H2NCH2COOH Glycine rCC 1.532 1.596 0.064
HCCCN Cyanoacetylene rCN 1.161 1.224 0.064
C6F6 hexafluorobenzene rCF 1.325 1.389 0.064
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.870 0.063
C4H10O Ethanol, 1,1-dimethyl- rCC 1.529 1.592 0.063
HNC hydrogen isocyanide rNH 0.986 1.050 0.063
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.217 0.063
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.386 0.063
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.545 0.063
HFCO formyl fluoride rCF 1.338 1.401 0.063
CH2 Methylene rHC 1.107 1.169 0.062
CH2 Methylene rHC 1.107 1.169 0.062
CH2 Methylene rHC 1.107 1.169 0.062
CH2 Methylene rHC 1.107 1.169 0.062
CH3OCHO methyl formate rCO 1.200 1.262 0.062
CH2CHCHO Acrolein rCC 1.470 1.532 0.062
C4H8O2 Ethyl acetate rCO 1.203 1.265 0.062
HCOOH Formic acid rCO 1.202 1.264 0.062
C4H8O2 Ethyl acetate rCO 1.203 1.265 0.062
CH3NC methyl isocyanide rCN 1.166 1.228 0.062
C3H7NO dimethylformamide rCN 1.391 1.453 0.062
C3H7NO dimethylformamide rCN 1.391 1.453 0.062
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.270 0.062
C2H4O Ethylene oxide rCC 1.459 1.521 0.062
C3H8O2 1,3-Propanediol rOH 0.980 1.041 0.061
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.503 0.061
C5H10O 2-Butanone, 3-methyl- rCC 1.525 1.586 0.061
ClCN chlorocyanogen rCN 1.161 1.222 0.061
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.559 0.061
C4H4N2 1,3-Diazine rCN 1.350 1.411 0.061
H2NCH2COOH Glycine rCO 1.207 1.268 0.061
CH2F2 Methane, difluoro- rCH 1.084 1.145 0.061
CH3CH2OH Ethanol rCO 1.431 1.491 0.060
CH3NH2 methyl amine rNH 1.018 1.079 0.060
H3O+ hydronium rHO 0.976 1.036 0.060
C3H8O2 1,3-Propanediol rCC 1.514 1.574 0.060
CH3NC methyl isocyanide rCN 1.426 1.486 0.060
CH3OH Methyl alcohol rCO 1.427 1.487 0.060
H2O3 Hydrogen trioxide rOO 1.428 1.488 0.060
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.582 0.060
CH3OH Methyl alcohol rCO 1.427 1.487 0.060
C4H10O Methyl propyl ether rCC 1.516 1.576 0.060
C2H3N3 1H-1,2,4-Triazole rCN 1.329 1.389 0.060
H2CO Formaldehyde rCO 1.205 1.264 0.059
CH3COCl Acetyl Chloride rCO 1.187 1.246 0.059
CHONH2 formamide rNH 1.001 1.060 0.059
CHONH2 formamide rNH 1.001 1.060 0.059
C3H2N2 Malononitrile rCC 1.459 1.519 0.059
SiF silicon monofluoride rSiF 1.604 1.664 0.059
HCCF Fluoroacetylene rCF 1.279 1.338 0.059
C6H5CN phenyl cyanide rCN 1.158 1.217 0.059
CH3NHCH3 Dimethylamine rNH 1.019 1.078 0.059
CH3COCl Acetyl Chloride rCC 1.506 1.565 0.059
C4H9N Pyrrolidine rNH 1.020 1.079 0.059
CHF3 Methane, trifluoro- rCH 1.098 1.157 0.059
CH3COOH Acetic acid rCC 1.517 1.576 0.059
HOCH2COOH Hydroxyacetic acid rHO 0.989 1.047 0.058
AsN Arsenic mononitride rNAs 1.618 1.560 -0.058
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.264 0.058
C4H10O Propane, 2-methoxy- rCC 1.528 1.586 0.058
C3H4N2 1H-Imidazole rCN 1.364 1.423 0.058
CH3CH2OH Ethanol rCC 1.512 1.570 0.058
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516 1.574 0.058
CH3COF Acetyl fluoride rCF 1.348 1.406 0.058
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.422 0.058
C3H8O2 Methane, dimethoxy- rCO 1.432 1.490 0.058
CN Cyano radical rCN 1.172 1.230 0.058
CH3CHSHCH3 2-Propanethiol rCC 1.520 1.578 0.058
LiH Lithium Hydride rLiH 1.595 1.537 -0.058
C2H2O2 Ethanedial rCO 1.212 1.270 0.058
CHOCHCHCH3 2-Butenal rCC 1.470 1.528 0.058
C3H4N2 1H-Imidazole rNH 0.998 1.056 0.058
AsH Arsenic monohydride rHAs 1.535 1.477 -0.057
C4H5N Cyclopropanecarbonitrile rCN 1.157 1.214 0.057
AsH Arsenic monohydride rHAs 1.535 1.477 -0.057
C3H4O Cyclopropanone rCC 1.475 1.532 0.057
C4 Carbon tetramer rCC 1.304 1.361 0.057
C2H4S Thiirane rCC 1.484 1.541 0.057
C4H5N Pyrrole rNH 0.996 1.052 0.056
NaOH sodium hydroxide rNaO 1.950 1.894 -0.056
C3H8O2 Propylene glycol rCO 1.420 1.476 0.056
C5H6S Thiophene, 3-methyl- rCS 1.714 1.770 0.056
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.563 0.056
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCN 1.162 1.218 0.056
C4H4S Thiophene rCS 1.714 1.770 0.056
C(CN)4 tetracyanomethane rCN 1.161 1.217 0.056
GeCl Germanium monochloride rClGe 2.164 2.108 -0.056
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.501 1.557 0.056
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 1.587 0.055
C(CN)4 tetracyanomethane rCC 1.484 1.539 0.055
CH2ClCHClCH3 Propane, 1,2-dichloro- rCC 1.519 1.574 0.055
C5H8 Spiropentane rCC 1.470 1.525 0.055
CHONH2 formamide rCO 1.210 1.265 0.055
CH2NH Methanimine rCN 1.273 1.328 0.055
CH3CN Acetonitrile rCN 1.157 1.212 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCC 1.324 1.379 0.055
BH3NH3 borane ammonia rHN 1.010 1.065 0.055
AlS Aluminum sulfide rAlS 2.029 1.974 -0.055
C3H6O Propylene oxide rCC 1.471 1.526 0.055
CH2CF2 Ethene, 1,1-difluoro- rCC 1.315 1.370 0.055
CH3COOH Acetic acid rCO 1.212 1.266 0.054
C5H6 Cyclopropylacetylene rCC 1.422 1.476 0.054
CHOCHCHCH3 2-Butenal rCO 1.219 1.273 0.054
C3H4N2 1H-Pyrazole rNH 1.002 1.056 0.054
CH3CH2CHO Propanal rCO 1.210 1.264 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH2CHOCHCH2 Vinyl ether rCO 1.389 1.443 0.054
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCC 1.501 1.555 0.054
CH2CHCH2CH3 1-Butene rCC 1.493 1.547 0.054
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.398 1.452 0.054
C3H3N acrylonitrile rCN 1.164 1.217 0.054
N2F2 (Z)-Difluorodiazene rNF 1.384 1.438 0.054
C4H8O Furan, tetrahydro- rCC 1.536 1.590 0.054
C4H5N (E)-2-Butenenitrile rCN 1.164 1.218 0.054
CH2CHCHO Acrolein rCO 1.219 1.273 0.054
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.212 0.053
C5H9N Pentanenitrile rCN 1.159 1.212 0.053
C4H6O Cyclobutanone rCO 1.202 1.255 0.053
C4N2 2-Butynedinitrile rCC 1.190 1.243 0.053
C3H2N2 Malononitrile rCN 1.160 1.213 0.053
HCO Formyl radical rCO 1.198 1.251 0.053
CH2CHCH3 Propene rCC 1.488 1.541 0.053
C4H5N Pyrrole rCN 1.370 1.423 0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCC 1.524 1.577 0.053
CH2CHOH ethenol rCO 1.372 1.425 0.053
HCN Hydrogen cyanide rCN 1.156 1.209 0.053
HCN Hydrogen cyanide rCN 1.156 1.209 0.053
C4H6 Methylenecyclopropane rCC 1.457 1.509 0.052
C4H10O Ethoxy ethane rCC 1.517 1.569 0.052
C2H3N3 1H-1,2,4-Triazole rCH 1.054 1.106 0.052
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.106 0.052
C5H7N Cyclobutanecarbonitrile rCC 1.551 1.603 0.052
CH3CH2Cl Ethyl chloride rCC 1.510 1.562 0.052
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.856 0.052
C6H12 Cyclohexane rCC 1.530 1.582 0.052
CH3CH2O Ethoxy radical rCC 1.521 1.469 -0.052
C4H4N2 Succinonitrile rCN 1.161 1.213 0.052
CH2CHOCHCH2 Vinyl ether rCO 1.389 1.441 0.052
HCS+ Thioformyl cation rCS 1.478 1.530 0.052
C3H4N2 1H-Pyrazole rCN 1.360 1.412 0.052
C6F6 hexafluorobenzene rCC 1.401 1.453 0.052
C5H10 2-Pentene, (Z)- rCC 1.490 1.542 0.052
SH+ sulfur monohydride cation rHS 1.374 1.426 0.052
C2H6O2 1,2-Ethanediol rCC 1.530 1.581 0.051
Si2H6 disilane rSiSi 2.320 2.269 -0.051
CH3COCH3 Acetone rCO 1.215 1.266 0.051
HNC hydrogen isocyanide rCN 1.173 1.224 0.051
CH3CHS Thioacetaldehyde rCC 1.506 1.557 0.051
C5H10 2-Pentene, (Z)- rCH 1.058 1.109 0.051
CHF2Cl difluorochloromethane rCH 1.090 1.141 0.051
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475 1.525 0.050
C3H7NO dimethylformamide rCN 1.453 1.503 0.050
C3H7NO dimethylformamide rCN 1.453 1.503 0.050
C5H8 Cyclopentene rCC 1.540 1.590 0.050
C2H5Br Ethyl bromide rCC 1.518 1.568 0.050
667 molecules.