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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-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.379 4.951
Be2 Beryllium diatomic rBeBe 2.460 4.726 2.266
C5H6 1,3-Cyclopentadiene rCC 1.340 3.394 2.054
C12H8 biphenylene rCC 1.370 2.968 1.598
Mg2 Magnesium diatomic rMgMg 3.891 5.234 1.343
Mg2 Magnesium diatomic rMgMg 3.891 5.234 1.343
C12H8 biphenylene rCC 1.372 2.512 1.140
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.405 0.975
ClFO3 Perchloryl fluoride rFCl 1.598 2.241 0.643
K2 Potassium dimer rKK 3.905 4.426 0.520
Al2 Aluminum diatomic rAlAl 2.701 3.172 0.471
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.549 0.457
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.565 0.452
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.561 0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
Be2 Beryllium diatomic rBeBe 2.460 2.068 -0.392
Be2 Beryllium diatomic rBeBe 2.460 2.068 -0.392
C4H8O2 1,3-Dioxane rCH 1.095 1.472 0.377
N2O3 Dinitrogen trioxide rNN 1.864 2.237 0.373
SOCl2 thionyl chloride rSCl 2.076 2.448 0.372
C5H6 1,3-Cyclopentadiene rCC 1.460 1.092 -0.368
HClO4 perchloric acid rOCl 1.641 1.997 0.356
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.423 0.347
S2+ sulfur dimer cation rSS 1.825 2.163 0.338
SO2F2 Sulfuryl fluoride rFS 1.530 1.834 0.304
Cl2+ chlorine diatomic cation rClCl 1.892 2.190 0.298
SO Sulfur monoxide rSO 1.481 1.767 0.286
SO Sulfur monoxide rSO 1.481 1.767 0.286
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.314 0.284
S2 Sulfur diatomic rSS 1.889 2.167 0.278
F2SO Thionyl Fluoride rFS 1.585 1.863 0.278
FNO3 Fluorine nitrate rNO 1.507 1.779 0.272
KBr Potassium Bromide rKBr 2.821 3.091 0.270
H2SO4 Sulfuric acid rSO 1.574 1.842 0.268
SO Sulfur monoxide rOS 1.500 1.767 0.267
SO Sulfur monoxide rOS 1.500 1.767 0.267
ClF3 Chlorine trifluoride rFCl 1.697 1.963 0.266
S2Cl2 Disulfur dichloride rSS 1.931 2.196 0.265
HClO4 perchloric acid rOCl 1.404 1.663 0.259
Cl3PO Phosphoryl chloride rPCl 1.989 2.241 0.252
P4 Phosphorus tetramer rPP 2.210 2.461 0.251
P2+ phosphorus dimer cation rPP 1.986 2.234 0.248
SSO Disulfur monoxide rSS 1.884 2.129 0.245
SeO Selenium monoxide rSeO 1.639 1.883 0.244
OClO Chlorine dioxide rClO 1.470 1.711 0.242
ClFO3 Perchloryl fluoride rClO 1.400 1.639 0.239
S2 Sulfur diatomic rSS 1.889 2.127 0.238
ClS2 Sulfur chloride rSS 1.906 2.142 0.236
PCl5 Phosphorus pentachloride rPCl 2.020 2.256 0.236
KCl Potassium Chloride rKCl 2.667 2.903 0.236
Cl2 Chlorine diatomic rClCl 1.988 2.219 0.231
Cl2 Chlorine diatomic rClCl 1.988 2.219 0.231
SCl2 Sulfur dichloride rSCl 2.014 2.245 0.231
SCl2 Sulfur dichloride rSCl 2.014 2.245 0.231
HClO4 perchloric acid rOCl 1.414 1.644 0.230
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.265 0.227
SF6 Sulfur Hexafluoride rSF 1.561 1.787 0.226
BrF5 bromine pentafluoride rFBr 1.689 1.914 0.225
CaCl calcium monochloride rClCa 2.437 2.662 0.225
NO3 Nitrogen trioxide rNO 1.238 1.462 0.225
SF5Cl sulfur chloropentafluoride rFS 1.576 1.801 0.225
Se2 Selenium diatomic rSeSe 2.166 2.389 0.223
SF4 Sulfur tetrafluoride rSF 1.545 1.767 0.222
C2H6O2S Dimethyl sulfone rSO 1.431 1.653 0.222
O2 Oxygen diatomic rOO 1.208 1.428 0.220
S2Cl2 Disulfur dichloride rSCl 2.057 2.276 0.219
H2S2 HSSH rSS 2.056 2.275 0.219
PCl phosphorus chloride rPCl 2.018 2.235 0.218
PCl3 Phosphorus trichloride rPCl 2.043 2.260 0.217
KH Potassium hydride rHK 2.243 2.459 0.217
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.700 0.215
Si2 Silicon diatomic rSiSi 2.246 2.460 0.214
S8 Octasulfur rSS 2.059 2.273 0.214
ClNO Nitrosyl chloride rNCl 1.975 2.187 0.212
N2O4 Dinitrogen tetroxide rNN 1.782 1.993 0.211
SiCl Clorosilylidyne rSiCl 2.061 2.272 0.211
SO2 Sulfur dioxide rSO 1.432 1.641 0.209
SO3 Sulfur trioxide rSO 1.418 1.622 0.205
SeS Selenium monosulfide rSSe 2.037 2.240 0.203
P2 Phosphorus diatomic rPP 1.893 2.096 0.203
P2 Phosphorus diatomic rPP 1.893 2.096 0.203
PS phosphorus sulfide rPS 1.900 2.102 0.202
PCl phosphorus chloride rPCl 2.018 2.219 0.201
SSO Disulfur monoxide rSO 1.456 1.657 0.200
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
PBr3 Phosphorus tribromide rPBr 2.220 2.417 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.194
NS+ nitrogen sulfide cation rNS 1.440 1.633 0.193
SF4 Sulfur tetrafluoride rSF 1.646 1.838 0.192
As4 Arsenic tetramer rAsAs 2.435 2.625 0.190
AlCl Aluminum monochloride rAlCl 2.130 2.320 0.190
SF2 sulfur difluoride rSF 1.587 1.777 0.190
Cl2O Dichlorine monoxide rClO 1.696 1.884 0.188
SiCl2 Dichlorosilylene rSiCl 2.076 2.263 0.187
F3PO Phosphoryl fluoride rPF 1.524 1.710 0.186
ClNO2 Nitryl chloride rNCl 1.840 2.026 0.186
SCl sulfur monochloride rSCl 1.975 2.161 0.185
SCl sulfur monochloride rSCl 1.975 2.161 0.185
Se2 Selenium diatomic rSeSe 2.166 2.351 0.185
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
As2 Arsenic diatomic rAsAs 2.103 2.283 0.181
PF phosphorus monofluoride rPF 1.593 1.773 0.181
PF+ phosphorus monofluoride cation rFP 1.500 1.679 0.179
B2 Boron diatomic rBB 1.590 1.412 -0.178
BrF5 bromine pentafluoride rFBr 1.774 1.952 0.178
PF3 Phosphorus trifluoride rPF 1.561 1.739 0.178
PO- phosphorus monoxide anion rOP 1.540 1.716 0.176
IBr Iodine monobromide rBrI 2.469 2.644 0.175
FNO Nitrosyl fluoride rNF 1.512 1.687 0.175
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.200 0.174
PF5 Phosphorus pentafluoride rPF 1.534 1.707 0.173
AsN Arsenic mononitride rNAs 1.618 1.791 0.173
PF phosphorus monofluoride rPF 1.593 1.764 0.171
H2SO4 Sulfuric acid rSO 1.422 1.593 0.171
I2 Iodine diatomic rII 2.665 2.836 0.170
SiH3Cl chlorosilane rSiCl 2.051 2.221 0.170
GeCl Germanium monochloride rClGe 2.164 2.334 0.170
SiHCl3 Trichlorosilane rSiCl 2.020 2.189 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
SiH2Cl2 dichlorosilane rSiCl 2.033 2.201 0.168
BrF3 Bromine trifluoride rFBr 1.721 1.889 0.168
Si2 Silicon diatomic rSiSi 2.246 2.413 0.167
FO Oxygen monofluoride rFO 1.354 1.521 0.167
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.185 0.166
SO2F2 Sulfuryl fluoride rOS 1.405 1.570 0.165
CCl carbon monochloride rCCl 1.649 1.812 0.163
HOCl hypochlorous acid rClO 1.691 1.852 0.161
SiF silicon monofluoride rSiF 1.604 1.763 0.158
SF Monosulfur monofluoride rSF 1.599 1.756 0.156
C5H6 1,3-Cyclopentadiene rCC 1.540 1.385 -0.155
P2H4 H2PPH2 rPP 2.219 2.373 0.154
BrF3 Bromine trifluoride rFBr 1.810 1.962 0.152
CCl2 dichloromethylene rCCl 1.711 1.863 0.151
NCl nitrogen monochloride rNCl 1.611 1.762 0.151
ClS2 Sulfur chloride rSCl 2.071 2.222 0.151
HPO HPO rPO 1.512 1.662 0.150
SiF2 Silicon difluoride rFSi 1.590 1.740 0.150
NCl nitrogen monochloride rNCl 1.611 1.760 0.149
PF5 Phosphorus pentafluoride rPF 1.577 1.725 0.148
SiS silicon monosulfide rSiS 1.929 2.073 0.144
SiH3F monofluorosilane rSiF 1.595 1.738 0.143
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.923 0.142
SO2Cl2 Sulfuryl chloride rSO 1.443 1.583 0.140
BrF Bromine monofluoride rFBr 1.759 1.898 0.139
NS Mononitrogen monosulfide rNS 1.497 1.635 0.138
F3NO Nitrogen trifluoride oxide rNF 1.431 1.569 0.138
PCl5 Phosphorus pentachloride rPCl 2.214 2.352 0.138
O2 Oxygen diatomic rOO 1.208 1.345 0.137
PO2 Phosphorus dioxide rPO 1.467 1.604 0.137
GeCl2 Germanium dichloride rClGe 2.186 2.322 0.136
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.939 0.136
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.926 0.136
MgCl magnesium monochloride rMgCl 2.199 2.334 0.135
CH3COCl Acetyl Chloride rCCl 1.798 1.932 0.134
C2H4S Thiirane rCS 1.815 1.949 0.134
F2SO Thionyl Fluoride rOS 1.413 1.546 0.133
NaK Sodium Potassium rNaK 3.589 3.720 0.131
CH3COF Acetyl fluoride rCF 1.348 1.478 0.130
Al2 Aluminum diatomic rAlAl 2.701 2.831 0.130
C2 Carbon diatomic rCC 1.243 1.372 0.129
C2Cl2 dichloroacetylene rCCl 1.612 1.741 0.129
SeO2 Selenium dioxide rSeO 1.607 1.736 0.129
AlCl3 Aluminum trichloride rAlCl 2.060 2.188 0.128
N2F2 (Z)-Difluorodiazene rNF 1.384 1.512 0.128
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.699 -0.125
CH2O2 Dioxirane rOO 1.516 1.641 0.125
HOBr Hypobromous acid rBrO 1.834 1.959 0.125
HOBr Hypobromous acid rBrO 1.834 1.959 0.125
C2H6O2S Dimethyl sulfone rCS 1.777 1.901 0.124
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.268 0.123
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.903 0.123
SOCl2 thionyl chloride rSO 1.443 1.564 0.121
BCl boron monochloride rBCl 1.719 1.839 0.120
AsF Arsenic monofluoride rFAs 1.736 1.856 0.120
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.884 0.118
Cl3PO Phosphoryl chloride rPO 1.455 1.573 0.118
AlN Aluminum nitride rNAl 1.786 1.904 0.118
C6H5Cl chlorobenzene rCCl 1.725 1.842 0.117
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.930 0.117
SiO Silicon monoxide rSiO 1.510 1.626 0.116
CCl2O Phosgene rCCl 1.737 1.853 0.116
CH2Cl chloromethyl radical rCCl 1.691 1.807 0.116
SiF4 Silicon tetrafluoride rSiF 1.554 1.670 0.116
N2O Nitrous oxide rNN 1.128 1.243 0.115
SO+ sulfur monoxide cation rOS 1.424 1.539 0.115
N2O3 Dinitrogen trioxide rNO 1.142 1.257 0.115
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
C12H8 biphenylene rCC 1.432 1.546 0.114
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.824 0.114
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.930 0.114
C2H4O Ethylene oxide rCO 1.425 1.539 0.114
CH3CH2Cl Ethyl chloride rCCl 1.789 1.903 0.114
HFCO formyl fluoride rCF 1.338 1.452 0.114
F3PO Phosphoryl fluoride rPO 1.436 1.550 0.114
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.920 0.113
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.880 0.113
FNO3 Fluorine nitrate rFO 1.409 1.522 0.113
AlF Aluminum monofluoride rAlF 1.654 1.768 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
AsF Arsenic monofluoride rFAs 1.736 1.848 0.112
BBr Boron monobromide rBBr 1.888 1.999 0.111
NaLi lithium sodium rLiNa 2.889 2.999 0.110
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.828 0.110
C3H6O Propylene oxide rCO 1.436 1.546 0.110
C5H6S Thiophene, 3-methyl- rCS 1.714 1.823 0.109
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.885 0.109
C3H6S Thietane rCS 1.847 1.956 0.109
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.903 0.109
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.837 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.781 0.108
CH2CHCl Ethene, chloro- rCCl 1.726 1.834 0.108
HNO Nitrosyl hydride rNO 1.209 1.317 0.108
CH3OCl methyl hypochlorite rCO 1.389 1.497 0.108
NaBr Sodium Bromide rNaBr 2.502 2.610 0.108
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.919 0.108
ClCN chlorocyanogen rCCl 1.629 1.737 0.108
NO+ nitric oxide cation rNO 1.066 1.174 0.108
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.901 0.108
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.873 0.108
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.898 0.108
C4H4S Thiophene rCS 1.714 1.821 0.107
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.911 0.107
F2O Difluorine monoxide rFO 1.405 1.511 0.106
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.905 0.106
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.840 0.105
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.526 0.105
CF Fluoromethylidyne rCF 1.276 1.381 0.105
HCF Fluoromethylene rCF 1.305 1.410 0.105
CHClCCl2 Trichloroethylene rCCl 1.720 1.824 0.104
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.903 0.104
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.923 0.104
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.545 0.103
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.901 0.103
C3H7SH 1-Propanethiol rCS 1.820 1.921 0.101
NO- nitric oxide anion rNO 1.258 1.359 0.101
CH3CH2SH ethanethiol rCS 1.820 1.921 0.101
CCl4 Carbon tetrachloride rCCl 1.767 1.868 0.101
CH3CHNOH Acetaldoxime rNO 1.408 1.509 0.101
CHCl3 Chloroform rCCl 1.762 1.862 0.100
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.817 0.100
CF2 Difluoromethylene rCF 1.297 1.397 0.100
CHClCCl2 Trichloroethylene rCCl 1.714 1.814 0.100
H2O3 Hydrogen trioxide rOO 1.428 1.527 0.099
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.903 0.099
BC boron monocarbide rBC 1.491 1.392 -0.099
HCF Fluoromethylene rCF 1.305 1.404 0.099
CH3Cl Methyl chloride rCCl 1.785 1.884 0.099
CH3SCH3 Dimethyl sulfide rCS 1.802 1.901 0.099
CF2 Difluoromethylene rCF 1.297 1.396 0.098
CHClCCl2 Trichloroethylene rCCl 1.712 1.810 0.098
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.908 0.098
CH2FCl fluorochloromethane rCCl 1.762 1.859 0.097
C4H8S Thiophene, tetrahydro- rCS 1.835 1.932 0.097
ClO Monochlorine monoxide rClO 1.596 1.692 0.096
ClO Monochlorine monoxide rClO 1.596 1.692 0.096
C2Cl4 Tetrachloroethylene rCCl 1.718 1.814 0.096
MgCl2 Magnesium dichloride rMgCl 2.180 2.276 0.096
CH3ONO Methyl nitrite rNO 1.182 1.277 0.095
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.265 0.095
CS carbon monosulfide rCS 1.535 1.630 0.095
CH2O2 Dioxirane rCO 1.388 1.482 0.095
CH2Cl2 Methylene chloride rCCl 1.772 1.867 0.094
CFCl3 Trichloromonofluoromethane rCF 1.345 1.439 0.094
CF2Cl2 difluorodichloromethane rCCl 1.744 1.838 0.094
GeF Germanium monofluoride rFGe 1.745 1.839 0.094
C3F8 perfluoropropane rCF 1.330 1.424 0.094
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.447 0.094
C4H6 1-Methylcyclopropene rCC 1.476 1.569 0.093
C3H8O2 1,3-Propanediol rCO 1.410 1.503 0.093
CF2O Carbonic difluoride rCF 1.312 1.404 0.092
C2H4F2 1,2-difluoroethane rCF 1.390 1.481 0.091
B2 Boron diatomic rBB 1.590 1.681 0.091
CH3SH Methanethiol rCS 1.818 1.908 0.090
CH3F Methyl fluoride rCF 1.383 1.473 0.090
CHF2Cl difluorochloromethane rCCl 1.747 1.837 0.090
N2O3 Dinitrogen trioxide rNO 1.202 1.291 0.089
CF3I trifluoroiodomethane rCF 1.329 1.418 0.089
C2H5F fluoroethane rCF 1.398 1.487 0.089
BeCl2 Beryllium chloride rBeCl 1.750 1.839 0.089
C4H6 Bicyclo[1.1.0]butane rCC 1.497 1.586 0.089
HNO3 Nitric acid rNO 1.406 1.495 0.089
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.453 0.089
HNO2 Nitrous acid rNO 1.442 1.531 0.089
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.852 0.088
CH2F2 Methane, difluoro- rCF 1.351 1.439 0.088
CH3NO3 Methyl nitrate rNO 1.402 1.489 0.087
NF nitrogen fluoride rNF 1.317 1.404 0.087
CH2CHF Ethene, fluoro- rCF 1.347 1.434 0.087
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.415 0.087
CF3Br Bromotrifluoromethane rCF 1.327 1.413 0.087
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.310 0.087
NO- nitric oxide anion rNO 1.258 1.344 0.086
CH3CHS Thioacetaldehyde rCS 1.610 1.696 0.086
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.428 0.086
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.518 0.086
C2H4F2 1,2-difluoroethane rCF 1.390 1.476 0.086
MgS magnesium sulfide rMgS 2.143 2.229 0.086
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.426 0.086
CH3NO3 Methyl nitrate rNO 1.205 1.291 0.086
C2F6 hexafluoroethane rCF 1.320 1.406 0.086
C3H3NO Isoxazole rNO 1.399 1.485 0.086
N2O4 Dinitrogen tetroxide rNO 1.190 1.275 0.085
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.499 0.085
NaCl Sodium Chloride rNaCl 2.361 2.446 0.085
HCS+ Thioformyl cation rCS 1.478 1.563 0.085
CO Carbon monoxide rCO 1.128 1.213 0.085
HNO2 Nitrous acid rNO 1.169 1.254 0.085
C4H2O3 Maleic Anhydride rCO 1.386 1.471 0.085
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.410 0.085
CHBr3 bromoform rCBr 1.924 2.009 0.085
CH3NO2 Methane, nitro- rNO 1.224 1.308 0.084
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.582 0.084
C6H5NO2 Nitrobenzene rNO 1.223 1.307 0.084
AlN Aluminum nitride rNAl 1.786 1.702 -0.084
CBr4 Carbon tetrabromide rCBr 1.942 2.026 0.084
FCN Cyanogen fluoride rCF 1.262 1.346 0.084
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.506 0.084
N2 Nitrogen diatomic rNN 1.098 1.181 0.084
N2 Nitrogen diatomic rNN 1.098 1.181 0.084
F2 Fluorine diatomic rFF 1.412 1.496 0.084
C3H8O2 Methane, dimethoxy- rCO 1.382 1.465 0.083
C4N2 2-Butynedinitrile rCN 1.140 1.223 0.083
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.486 0.083
H2CS Thioformaldehyde rCS 1.611 1.694 0.083
H2O2 Hydrogen peroxide rOO 1.475 1.558 0.083
C6H5F Fluorobenzene rCF 1.354 1.437 0.083
O3 Ozone rOO 1.278 1.361 0.083
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.503 0.083
NF nitrogen fluoride rNF 1.317 1.400 0.083
CF3COOH trifluoroacetic acid rCF 1.325 1.408 0.083
C2H5Br Ethyl bromide rCBr 1.950 2.033 0.083
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.418 0.083
SeO Selenium monoxide rSeO 1.639 1.721 0.082
C4H5NO 3-Methylisoxazole rNO 1.403 1.485 0.082
CH3Br methyl bromide rCBr 1.934 2.016 0.082
HNO3 Nitric acid rNO 1.199 1.281 0.082
NO2 Nitrogen dioxide rNO 1.193 1.275 0.082
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.425 0.081
CH3ONO Methyl nitrite rNO 1.398 1.479 0.081
C2H3Br vinyl bromide rCBr 1.884 1.965 0.081
C4H8O2 Ethyl acetate rCO 1.345 1.426 0.081
C4H10O Propane, 2-methoxy- rCO 1.422 1.503 0.081
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.929 0.080
CF4 Carbon tetrafluoride rCF 1.315 1.396 0.080
BF Boron monofluoride rBF 1.267 1.347 0.080
BrCN Cyanogen bromide rCBr 1.789 1.869 0.080
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.385 0.080
CH2FCl fluorochloromethane rCF 1.370 1.450 0.080
BrO Bromine monoxide rOBr 1.718 1.798 0.080
CH2Br2 dibromomethane rCBr 1.925 2.005 0.080
CuCl Copper monochloride rCuCl 2.051 2.131 0.080
C6F6 hexafluorobenzene rCF 1.325 1.405 0.080
C4H8O Furan, tetrahydro- rCO 1.428 1.507 0.079
CHF3 Methane, trifluoro- rCF 1.332 1.411 0.079
HOF Hypofluorous acid rFO 1.442 1.521 0.079
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.398 0.079
C4H10O Methyl propyl ether rCO 1.408 1.487 0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.486 0.079
HCP HCP rCP 1.542 1.621 0.079
CF2Cl2 difluorodichloromethane rCF 1.345 1.424 0.079
CSe Carbon monoselenide rCSe 1.676 1.755 0.078
HNO3 Nitric acid rNO 1.211 1.289 0.078
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.223 0.078
CH3PH2 Methyl phosphine rCP 1.858 1.936 0.078
CH3NO3 Methyl nitrate rNO 1.208 1.286 0.078
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.400 0.077
C3O2 Carbon suboxide rCO 1.146 1.223 0.077
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.292 0.077
OCS Carbonyl sulfide rCS 1.560 1.636 0.076
AlF3 Aluminum trifluoride rAlF 1.630 1.706 0.076
AlF3 Aluminum trifluoride rAlF 1.630 1.706 0.076
C4H5NO 3-Methylisoxazole rCO 1.342 1.418 0.076
CS2 Carbon disulfide rCS 1.554 1.630 0.076
ClNO Nitrosyl chloride rNO 1.139 1.215 0.076
Si2H6 disilane rSiSi 2.320 2.396 0.076
CF3 Trifluoromethyl radical rCF 1.318 1.394 0.076
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.583 0.076
C4H10O Ethoxy ethane rCO 1.411 1.487 0.076
N2F2 (Z)-Difluorodiazene rNN 1.214 1.289 0.075
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.495 0.075
CHF2Cl difluorochloromethane rCF 1.350 1.425 0.075
CuO Copper Monoxide rCuO 1.724 1.799 0.075
Ne2 Neon dimer rNeNe 3.100 3.174 0.074
BeCl beryllium chloride rBeCl 1.797 1.871 0.074
HCCF Fluoroacetylene rCF 1.279 1.353 0.074
N2H2 trans-diazine rNN 1.252 1.326 0.074
C3H3NO Isoxazole rCO 1.344 1.418 0.074
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.485 0.073
C2H6O2 1,2-Ethanediol rCO 1.420 1.493 0.073
C2HF3 Trifluoroethylene rCF 1.342 1.415 0.073
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.489 0.073
BCl3 Borane, trichloro- rBCl 1.742 1.815 0.072
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.824 0.072
C2HF3 Trifluoroethylene rCF 1.316 1.388 0.072
BS boron sulfide rBS 1.609 1.681 0.072
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.287 0.072
C3H8O2 Propylene glycol rCO 1.420 1.492 0.072
C3H6O 2-Propen-1-ol rCO 1.428 1.499 0.071
B2Cl4 Diboron tetrachloride rBCl 1.750 1.821 0.071
CH2NN diazomethane rCN 1.300 1.371 0.071
C3H3NO Oxazole rCO 1.357 1.428 0.071
FNO Nitrosyl fluoride rNO 1.136 1.207 0.071
KF Potassium Fluoride rKF 2.171 2.242 0.071
FNO3 Fluorine nitrate rNO 1.184 1.254 0.070
CP Carbon monophosphide rCP 1.562 1.633 0.070
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.480 0.070
BBr3 Boron tribromide rBBr 1.893 1.963 0.070
HCO Formyl radical rCH 1.080 1.150 0.070
LiBr Lithium Bromide rLiBr 2.170 2.240 0.070
C2F4 Tetrafluoroethylene rCF 1.319 1.389 0.070
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.275 0.069
C4H8O2 Ethyl acetate rCO 1.345 1.414 0.069
AlS Aluminum sulfide rAlS 2.029 2.098 0.069
CH3ONO Methyl nitrite rCO 1.437 1.506 0.069
N2O3 Dinitrogen trioxide rNO 1.217 1.286 0.069
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.475 0.069
CH2PH H2CPH rCP 1.673 1.741 0.068
CH2PH H2CPH rCP 1.673 1.741 0.068
C2H5N Aziridine rCN 1.475 1.543 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
CH3CH(NH2)COOH Alanine rCO 1.192 1.260 0.068
BC boron monocarbide rBC 1.491 1.559 0.068
ClNO2 Nitryl chloride rNO 1.202 1.270 0.068
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.550 0.068
C3H4O Cyclopropanone rCO 1.191 1.259 0.068
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.507 0.067
CH3OCH3 Dimethyl ether rCO 1.411 1.478 0.067
CH3OCHO methyl formate rCO 1.437 1.504 0.067
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.275 0.067
H2CO Formaldehyde rCO 1.205 1.272 0.067
C2N2 Cyanogen rCN 1.154 1.221 0.067
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.479 0.067
CH3OCHO methyl formate rCO 1.334 1.401 0.067
Cu2 Copper dimer rCuCu 2.220 2.286 0.067
HCOOH Formic acid rCO 1.343 1.410 0.067
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.011 0.067
H2NCH2COOH Glycine rCO 1.357 1.423 0.066
C4H10O Methyl propyl ether rCO 1.413 1.479 0.066
CH3NO3 Methyl nitrate rCO 1.437 1.503 0.066
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 1.512 0.066
C5H10O 2-Butanone, 3-methyl- rCO 1.217 1.282 0.065
HN3 hydrogen azide rNH 0.975 1.040 0.065
C5H12O Butane, 1-methoxy- rCO 1.415 1.480 0.065
CH3COCH3 Acetone rCO 1.215 1.280 0.065
CH3CH2CHO Propanal rCO 1.210 1.274 0.064
C4F6 perfluorobutadiene rCF 1.323 1.387 0.064
CH3COOH Acetic acid rCO 1.361 1.425 0.064
CN- cyanide anion rCN 1.177 1.241 0.064
CH3CH2OH Ethanol rCO 1.431 1.495 0.064
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.932 0.064
C4H5NO 3-Methylisoxazole rCN 1.310 1.374 0.064
C4H4O Furan rCO 1.362 1.426 0.064
HNCO Isocyanic acid rCO 1.164 1.228 0.064
C2H2O2 Ethanedial rCO 1.212 1.276 0.064
MgF Magnesium monofluoride rMgF 1.750 1.814 0.064
C3 carbon trimer rCC 1.277 1.341 0.064
C4H8O2 Ethyl acetate rCO 1.203 1.267 0.064
C3 carbon trimer rCC 1.277 1.341 0.063
C3 carbon trimer rCC 1.277 1.341 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
C3H3NO Isoxazole rCN 1.309 1.372 0.063
CH3SiH3 methyl silane rSiC 1.869 1.931 0.063
C5H8 Spiropentane rCC 1.520 1.583 0.063
HN3 hydrogen azide rNN 1.133 1.196 0.063
BrCN Cyanogen bromide rCN 1.158 1.221 0.063
CHONH2 formamide rCO 1.210 1.272 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
C3H4N2 1H-Pyrazole rCN 1.332 1.394 0.062
C3H3NO Oxazole rCO 1.370 1.432 0.062
CO Carbon monoxide rCO 1.128 1.190 0.062
BH3NH3 borane ammonia rBN 1.645 1.707 0.062
C12H8 biphenylene rCC 1.524 1.462 -0.062
NH2OH hydroxylamine rNO 1.453 1.515 0.062
BHCl2 Borane, dichloro- rBCl 1.750 1.812 0.062
C3H4 cyclopropene rCC 1.509 1.571 0.062
CH3COCH2CH3 2-Butanone rCO 1.218 1.280 0.062
CF3COOH trifluoroacetic acid rCO 1.192 1.254 0.062
HBS hydrogen boron sulfide rBS 1.599 1.661 0.062
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.215 0.062
CH3SeH Methane selenol rCSe 1.959 2.020 0.061
AlH aluminum monohydride rAlH 1.648 1.709 0.061
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.409 0.061
BeS beryllium sulfide rBeS 1.742 1.803 0.061
N2O Nitrous oxide rNO 1.184 1.245 0.061
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.410 0.061
FCN Cyanogen fluoride rCN 1.159 1.220 0.061
CH3OCHO methyl formate rCO 1.200 1.261 0.061
HCCCN Cyanoacetylene rCN 1.161 1.221 0.060
OCSe Carbonyl selenide rCO 1.159 1.219 0.060
C4H6 1-Methylcyclopropene rCC 1.515 1.575 0.060
CHOCHCHCH3 2-Butenal rCO 1.219 1.279 0.060
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.370 0.060
HPO HPO rPH 1.433 1.493 0.060
BHF2 Difluoroborane rBF 1.311 1.371 0.060
CH3OH Methyl alcohol rCO 1.427 1.487 0.060
CH3OH Methyl alcohol rCO 1.427 1.487 0.060
CH3SH Methanethiol rSH 1.329 1.389 0.060
Si(CH3)4 tetramethylsilane rSiC 1.875 1.935 0.060
PH phosphorus monohydride rHP 1.418 1.478 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
C4H5N Cyclopropanecarbonitrile rCN 1.157 1.217 0.060
ClCN chlorocyanogen rCN 1.161 1.220 0.060
C4H6O Cyclobutanone rCO 1.202 1.262 0.060
C4N2 2-Butynedinitrile rCC 1.190 1.249 0.059
C6H5CN phenyl cyanide rCN 1.158 1.217 0.059
CH2CHCHO Acrolein rCO 1.219 1.278 0.059
CH3CHO Acetaldehyde rCO 1.216 1.274 0.059
H2S Hydrogen sulfide rSH 1.328 1.387 0.059
HOCO+ Hydrocarboxyl cation rCO 1.209 1.267 0.059
HCNO fulminic acid rCN 1.168 1.227 0.059
CH3CONH2 Acetamide rCO 1.220 1.279 0.059
C3H4N2 1H-Pyrazole rNN 1.351 1.410 0.059
BeO beryllium oxide rBeO 1.331 1.389 0.058
BeO beryllium oxide rBeO 1.331 1.389 0.058
C5H8O Cyclopentanone rCO 1.215 1.273 0.058
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.283 0.058
C3H6O3 1,3,5-Trioxane rCO 1.421 1.478 0.058
CO2 Carbon dioxide rCO 1.162 1.220 0.058
CH2CO Ketene rCO 1.162 1.220 0.058
OCS Carbonyl sulfide rCO 1.160 1.218 0.058
PH phosphorus monohydride rHP 1.420 1.478 0.058
C4F6 perfluorobutadiene rCF 1.323 1.381 0.058
C3H8O2 Methane, dimethoxy- rCO 1.432 1.489 0.057
CH3CH(NH2)COOH Alanine rCO 1.347 1.404 0.057
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.216 0.057
C2 Carbon diatomic rCC 1.243 1.300 0.057
PH phosphorus monohydride rHP 1.418 1.475 0.057
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCN 1.162 1.219 0.057
CH3CN Acetonitrile rCN 1.157 1.214 0.057
C(CN)4 tetracyanomethane rCN 1.161 1.218 0.057
SiH Silylidyne rSiH 1.520 1.577 0.057
C4H8O2 Ethyl acetate rCO 1.203 1.259 0.056
CH3I methyl iodide rCI 2.136 2.192 0.056
C4H6 Methylenecyclopropane rCC 1.542 1.598 0.056
C5H9N Pentanenitrile rCN 1.159 1.215 0.056
C5H10 2-Pentene, (E)- rCC 1.484 1.540 0.056
B2F4 Diboron tetrafluoride rBF 1.317 1.373 0.056
C12H8 biphenylene rCC 1.370 1.426 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C4H2O3 Maleic Anhydride rCO 1.192 1.248 0.056
C3H7NO dimethylformamide rCO 1.224 1.280 0.056
C3H7NO dimethylformamide rCO 1.224 1.280 0.056
NH2CONH2 Urea rCO 1.221 1.277 0.056
PH phosphorus monohydride rPH 1.422 1.478 0.055
BeF Beryllium monofluoride rBeF 1.361 1.416 0.055
C4H4N2 1,3-Diazine rCN 1.328 1.383 0.055
CCl2O Phosgene rCO 1.177 1.232 0.055
HCN Hydrogen cyanide rCN 1.156 1.211 0.055
HCN Hydrogen cyanide rCN 1.156 1.211 0.055
CH2CHOH ethenol rCO 1.372 1.427 0.055
SiH+ silicon monohydride cation rHSi 1.504 1.559 0.055
PH phosphorus monohydride rHP 1.420 1.475 0.055
C6H5Br bromobenzene rCC 1.375 1.430 0.055
H2NCH2COOH Glycine rCO 1.207 1.262 0.055
HCOOH Formic acid rCO 1.202 1.256 0.054
C4H6 Methylenecyclopropane rCC 1.457 1.511 0.054
LiCl lithium chloride rLiCl 2.021 2.075 0.054
C3H2N2 Malononitrile rCN 1.160 1.215 0.054
C4H4N2 Succinonitrile rCN 1.161 1.215 0.054
C3H7SH 1-Propanethiol rSH 1.336 1.390 0.054
DS Mercapto-d rSD 1.341 1.395 0.054
NH2CONH2 Urea rCO 1.221 1.275 0.054
NH2CONH2 Urea rCO 1.221 1.275 0.054
SH Mercapto radical rSH 1.341 1.395 0.054
C3H4O Cyclopropanone rCC 1.575 1.629 0.054
HO2 Hydroperoxy radical rOO 1.331 1.384 0.054
C5H8 Spiropentane rCC 1.470 1.523 0.053
C3H3N acrylonitrile rCN 1.164 1.217 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.053
C4H5N (E)-2-Butenenitrile rCN 1.164 1.217 0.053
SiCl3CH3 methyltrichlorosilane rCSi 1.848 1.901 0.053
C5H8O Cyclopentanone rCC 1.504 1.557 0.053
CH3CH2O Ethoxy radical rCC 1.521 1.468 -0.053
PO Phosphorus monoxide rPO 1.476 1.423 -0.053
C3H6 Cyclopropane rCC 1.501 1.554 0.053
C2H2O4 Oxalic Acid rCO 1.336 1.389 0.053
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.263 0.053
C2H2O4 Oxalic Acid rCO 1.336 1.389 0.053
PH phosphorus monohydride rPH 1.422 1.475 0.052
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
C6H10O cyclohexanone rCO 1.229 1.281 0.052
C3H4N2 1H-Imidazole rCN 1.314 1.365 0.052
ArH+ Argon hydride cation rHAr 1.292 1.344 0.052
CH3CH(NH2)COOH Alanine rCC 1.509 1.561 0.052
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.332 1.384 0.052
HCl+ hydrogen chloride cation rHCl 1.315 1.366 0.052
CH3COF Acetyl fluoride rCO 1.181 1.232 0.051
C4 Carbon tetramer rCC 1.304 1.356 0.051
C6H5OCH3 Anisole rCO 1.433 1.484 0.051
GaCl Gallium monochloride rClGa 2.202 2.253 0.051
CH3COCl Acetyl Chloride rCO 1.187 1.238 0.051
GeH germylidene rHGe 1.588 1.638 0.050
H2S2 HSSH rSH 1.342 1.393 0.050
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.398 1.448 0.050
CH3NC methyl isocyanide rCN 1.166 1.216 0.050
C5H6 Cyclopropylacetylene rCC 1.422 1.472 0.050
C4H6 Cyclobutene rCC 1.566 1.616 0.050
C3H3NO Oxazole rCN 1.395 1.445 0.050
603 molecules.