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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.363 4.935
Be2 Beryllium diatomic rBeBe 2.460 4.685 2.225
C12H8 biphenylene rCC 1.370 2.960 1.590
Mg2 Magnesium diatomic rMgMg 3.891 5.300 1.410
Mg2 Magnesium diatomic rMgMg 3.891 5.300 1.410
C12H8 biphenylene rCC 1.372 2.504 1.132
H2ONH3 Water Ammonia Dimer rNH 2.983 1.898 -1.085
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.401 0.971
Al2 Aluminum diatomic rAlAl 2.701 3.228 0.527
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.547 0.455
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.564 0.451
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
Be2 Beryllium diatomic rBeBe 2.460 2.070 -0.390
Be2 Beryllium diatomic rBeBe 2.460 2.070 -0.390
SOCl2 thionyl chloride rSCl 2.076 2.466 0.390
C4H8O2 1,3-Dioxane rCH 1.095 1.471 0.376
HClO4 perchloric acid rOCl 1.641 2.013 0.372
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.441 0.365
Cl2+ chlorine diatomic cation rClCl 1.892 2.237 0.346
N2O3 Dinitrogen trioxide rNN 1.864 2.208 0.344
ClF3 Chlorine trifluoride rFCl 1.697 2.014 0.318
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.343 0.313
FNO3 Fluorine nitrate rNO 1.507 1.819 0.312
K2 Potassium dimer rKK 3.905 4.213 0.308
S2 Sulfur diatomic rSS 1.889 2.196 0.307
P4 Phosphorus tetramer rPP 2.210 2.515 0.305
S2Cl2 Disulfur dichloride rSS 1.931 2.230 0.299
SO+ sulfur monoxide cation rOS 1.424 1.720 0.296
SO2F2 Sulfuryl fluoride rFS 1.530 1.806 0.276
SO Sulfur monoxide rSO 1.481 1.757 0.276
SO Sulfur monoxide rSO 1.481 1.757 0.276
O2 Oxygen diatomic rOO 1.208 1.478 0.270
Se2 Selenium diatomic rSeSe 2.166 2.431 0.265
ClS2 Sulfur chloride rSS 1.906 2.169 0.263
F2SO Thionyl Fluoride rFS 1.585 1.844 0.259
P2+ phosphorus dimer cation rPP 1.986 2.245 0.259
S2 Sulfur diatomic rSS 1.889 2.148 0.259
SO Sulfur monoxide rOS 1.500 1.757 0.257
SO Sulfur monoxide rOS 1.500 1.757 0.257
SSO Disulfur monoxide rSS 1.884 2.135 0.251
SCl2 Sulfur dichloride rSCl 2.014 2.264 0.250
SCl2 Sulfur dichloride rSCl 2.014 2.264 0.250
As4 Arsenic tetramer rAsAs 2.435 2.684 0.249
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.285 0.247
OClO Chlorine dioxide rClO 1.470 1.717 0.247
Cl2 Chlorine diatomic rClCl 1.988 2.234 0.247
Cl2 Chlorine diatomic rClCl 1.988 2.234 0.246
Cl3PO Phosphoryl chloride rPCl 1.989 2.235 0.246
S8 Octasulfur rSS 2.059 2.304 0.245
HClO4 perchloric acid rOCl 1.404 1.649 0.245
H2S2 HSSH rSS 2.056 2.299 0.242
SeO Selenium monoxide rSeO 1.639 1.880 0.241
Br2 Bromine diatomic rBrBr 2.281 2.519 0.238
CaCl calcium monochloride rClCa 2.437 2.671 0.234
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.234
S2Cl2 Disulfur dichloride rSCl 2.057 2.291 0.234
NO3 Nitrogen trioxide rNO 1.238 1.470 0.232
BrCl Bromine monochloride rClBr 2.136 2.368 0.232
PCl5 Phosphorus pentachloride rPCl 2.020 2.247 0.227
H2SO4 Sulfuric acid rSO 1.574 1.797 0.223
Se2 Selenium diatomic rSeSe 2.166 2.387 0.221
SeS Selenium monosulfide rSSe 2.037 2.256 0.219
PCl phosphorus chloride rPCl 2.018 2.236 0.218
IBr Iodine monobromide rBrI 2.469 2.686 0.217
N2O4 Dinitrogen tetroxide rNN 1.782 1.997 0.215
BrF5 bromine pentafluoride rFBr 1.689 1.903 0.214
HClO4 perchloric acid rOCl 1.414 1.627 0.213
PS phosphorus sulfide rPS 1.900 2.112 0.212
PCl3 Phosphorus trichloride rPCl 2.043 2.254 0.211
I2 Iodine diatomic rII 2.665 2.877 0.211
ClNO2 Nitryl chloride rNCl 1.840 2.051 0.211
SF5Cl sulfur chloropentafluoride rFS 1.576 1.784 0.208
SF6 Sulfur Hexafluoride rSF 1.561 1.765 0.205
PCl phosphorus chloride rPCl 2.018 2.222 0.204
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.688 0.203
As2 Arsenic diatomic rAsAs 2.103 2.303 0.201
SSO Disulfur monoxide rSO 1.456 1.656 0.200
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
SF4 Sulfur tetrafluoride rSF 1.545 1.745 0.200
ClNO Nitrosyl chloride rNCl 1.975 2.173 0.198
P2 Phosphorus diatomic rPP 1.893 2.089 0.196
P2 Phosphorus diatomic rPP 1.893 2.089 0.196
KBr Potassium Bromide rKBr 2.821 3.017 0.196
Cl2O Dichlorine monoxide rClO 1.696 1.889 0.194
SO3 Sulfur trioxide rSO 1.418 1.611 0.193
SCl sulfur monochloride rSCl 1.975 2.168 0.193
SCl sulfur monochloride rSCl 1.975 2.168 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
NaLi lithium sodium rLiNa 2.889 3.077 0.188
AsN Arsenic mononitride rNAs 1.618 1.804 0.186
NS+ nitrogen sulfide cation rNS 1.440 1.624 0.184
FNO Nitrosyl fluoride rNF 1.512 1.696 0.184
SF4 Sulfur tetrafluoride rSF 1.646 1.825 0.179
SF2 sulfur difluoride rSF 1.587 1.761 0.174
Si2 Silicon diatomic rSiSi 2.246 2.416 0.170
PO- phosphorus monoxide anion rOP 1.540 1.708 0.168
B2 Boron diatomic rBB 1.590 1.422 -0.168
F3PO Phosphoryl fluoride rPF 1.524 1.691 0.167
BrF3 Bromine trifluoride rFBr 1.721 1.888 0.167
CaH Calcium monohydride rHCa 2.003 2.168 0.166
CaH Calcium monohydride rHCa 2.003 2.167 0.165
BrF5 bromine pentafluoride rFBr 1.774 1.939 0.165
CCl carbon monochloride rCCl 1.649 1.813 0.164
SiCl Clorosilylidyne rSiCl 2.061 2.225 0.164
CaF Calcuium monofluoride rFCa 1.967 2.127 0.160
H2SO4 Sulfuric acid rSO 1.422 1.581 0.159
GeCl Germanium monochloride rClGe 2.164 2.322 0.158
NCl nitrogen monochloride rNCl 1.611 1.768 0.158
HOCl hypochlorous acid rClO 1.691 1.849 0.158
SO2F2 Sulfuryl fluoride rOS 1.405 1.562 0.157
PF phosphorus monofluoride rPF 1.593 1.749 0.157
PO Phosphorus monoxide rPO 1.476 1.633 0.157
PF5 Phosphorus pentafluoride rPF 1.534 1.691 0.157
KCl Potassium Chloride rKCl 2.667 2.821 0.155
BrF3 Bromine trifluoride rFBr 1.810 1.964 0.154
PF3 Phosphorus trifluoride rPF 1.561 1.715 0.154
F3NO Nitrogen trifluoride oxide rNF 1.431 1.583 0.152
AlCl Aluminum monochloride rAlCl 2.130 2.283 0.152
PF+ phosphorus monofluoride cation rFP 1.500 1.652 0.152
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
ClS2 Sulfur chloride rSCl 2.071 2.222 0.151
CCl2 dichloromethylene rCCl 1.711 1.862 0.150
O2 Oxygen diatomic rOO 1.208 1.356 0.149
PF phosphorus monofluoride rPF 1.593 1.741 0.148
SF Monosulfur monofluoride rSF 1.599 1.746 0.146
BrF Bromine monofluoride rFBr 1.759 1.905 0.146
HPO HPO rPO 1.512 1.657 0.145
P2H4 H2PPH2 rPP 2.219 2.362 0.143
SiCl2 Dichlorosilylene rSiCl 2.076 2.217 0.141
SiH3Cl chlorosilane rSiCl 2.051 2.189 0.138
CH3COCl Acetyl Chloride rCCl 1.798 1.935 0.137
NaK Sodium Potassium rNaK 3.589 3.726 0.137
PCl5 Phosphorus pentachloride rPCl 2.214 2.350 0.136
CaOH Calcium monohydroxide rOCa 1.976 2.112 0.136
PF5 Phosphorus pentafluoride rPF 1.577 1.713 0.136
Al2 Aluminum diatomic rAlAl 2.701 2.837 0.135
SiH2Cl2 dichlorosilane rSiCl 2.033 2.168 0.135
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.916 0.135
N2F2 (Z)-Difluorodiazene rNF 1.384 1.518 0.134
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.160 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
SiHCl3 Trichlorosilane rSiCl 2.020 2.153 0.133
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.922 0.132
KH Potassium hydride rHK 2.243 2.373 0.131
PO2 Phosphorus dioxide rPO 1.467 1.597 0.130
SeO2 Selenium dioxide rSeO 1.607 1.737 0.130
CuO Copper Monoxide rCuO 1.724 1.854 0.130
SO2Cl2 Sulfuryl chloride rSO 1.443 1.573 0.130
HOBr Hypobromous acid rBrO 1.834 1.963 0.129
HOBr Hypobromous acid rBrO 1.834 1.963 0.129
CH3COF Acetyl fluoride rCF 1.348 1.476 0.128
F2SO Thionyl Fluoride rOS 1.413 1.541 0.128
C2H4S Thiirane rCS 1.815 1.943 0.128
AlO Aluminum monoxide rAlO 1.618 1.746 0.128
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.930 0.127
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.144 0.125
CH2O2 Dioxirane rOO 1.516 1.640 0.124
Si2 Silicon diatomic rSiSi 2.246 2.369 0.123
BBr Boron monobromide rBBr 1.888 2.011 0.123
KF Potassium Fluoride rKF 2.171 2.294 0.123
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.946 0.122
C2 Carbon diatomic rCC 1.243 1.365 0.122
FNO3 Fluorine nitrate rFO 1.409 1.530 0.121
CuCl Copper monochloride rCuCl 2.051 2.172 0.121
NF3 Nitrogen trifluoride rNF 1.365 1.484 0.120
SiH3F monofluorosilane rSiF 1.595 1.713 0.118
GeCl2 Germanium dichloride rClGe 2.186 2.304 0.118
AlN Aluminum nitride rNAl 1.786 1.904 0.118
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.897 0.117
BCl boron monochloride rBCl 1.719 1.837 0.117
GaCl Gallium monochloride rClGa 2.202 2.317 0.115
F2O Difluorine monoxide rFO 1.405 1.520 0.115
SOCl2 thionyl chloride rSO 1.443 1.558 0.115
SiS silicon monosulfide rSiS 1.929 2.044 0.115
AlCl3 Aluminum trichloride rAlCl 2.060 2.174 0.114
C2H4O Ethylene oxide rCO 1.425 1.539 0.114
SiF silicon monofluoride rSiF 1.604 1.719 0.114
F3PO Phosphoryl fluoride rPO 1.436 1.550 0.114
C2Cl2 dichloroacetylene rCCl 1.612 1.726 0.114
LiBr Lithium Bromide rLiBr 2.170 2.284 0.113
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.879 0.113
NaBr Sodium Bromide rNaBr 2.502 2.615 0.113
CCl2O Phosgene rCCl 1.737 1.849 0.112
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
HFCO formyl fluoride rCF 1.338 1.450 0.112
SiF2 Silicon difluoride rFSi 1.590 1.701 0.111
C6H5Cl chlorobenzene rCCl 1.725 1.836 0.111
Cu2 Copper dimer rCuCu 2.220 2.330 0.110
C3H6O Propylene oxide rCO 1.436 1.545 0.109
Cl3PO Phosphoryl chloride rPO 1.455 1.564 0.109
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.922 0.109
CH3CH2Cl Ethyl chloride rCCl 1.789 1.898 0.109
C12H8 biphenylene rCC 1.432 1.541 0.109
CH2Cl chloromethyl radical rCCl 1.691 1.799 0.108
CH3OCl methyl hypochlorite rCO 1.389 1.497 0.108
HNO2 Nitrous acid rNO 1.442 1.550 0.108
BC boron monocarbide rBC 1.491 1.599 0.108
N2O Nitrous oxide rNN 1.128 1.236 0.108
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.817 0.107
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.528 0.107
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.914 0.107
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.873 0.106
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.882 0.106
N2O3 Dinitrogen trioxide rNO 1.142 1.248 0.106
HNO Nitrosyl hydride rNO 1.209 1.315 0.106
AsF Arsenic monofluoride rFAs 1.736 1.842 0.106
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
NO- nitric oxide anion rNO 1.258 1.363 0.105
CF Fluoromethylidyne rCF 1.276 1.381 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.895 0.105
HCF Fluoromethylene rCF 1.305 1.409 0.104
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.822 0.104
C2H6O2S Dimethyl sulfone rCS 1.777 1.881 0.104
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.898 0.104
C3H6S Thietane rCS 1.847 1.950 0.103
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.896 0.103
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.545 0.103
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.831 0.103
CH2CHCl Ethene, chloro- rCCl 1.726 1.828 0.102
CH3S thiomethoxy rCS 1.791 1.893 0.102
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.866 0.101
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.723 -0.101
H2O3 Hydrogen trioxide rOO 1.428 1.529 0.101
BC boron monocarbide rBC 1.491 1.390 -0.101
BF Boron monofluoride rBF 1.267 1.367 0.101
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.904 0.100
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.897 0.099
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.513 0.099
CHBr3 bromoform rCBr 1.924 2.023 0.099
AsF Arsenic monofluoride rFAs 1.736 1.835 0.099
CHClCCl2 Trichloroethylene rCCl 1.720 1.819 0.099
CF2 Difluoromethylene rCF 1.297 1.396 0.099
CH3CHNOH Acetaldoxime rNO 1.408 1.506 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
C2Cl4 Tetrachloroethylene rCCl 1.718 1.816 0.098
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.909 0.098
CBr4 Carbon tetrabromide rCBr 1.942 2.040 0.098
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.897 0.098
HCF Fluoromethylene rCF 1.305 1.402 0.097
SiF4 Silicon tetrafluoride rSiF 1.554 1.651 0.097
NO+ nitric oxide cation rNO 1.066 1.163 0.097
CH2O2 Dioxirane rCO 1.388 1.485 0.097
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.916 0.097
C5H6S Thiophene, 3-methyl- rCS 1.714 1.811 0.097
AlF Aluminum monofluoride rAlF 1.654 1.751 0.096
CF2 Difluoromethylene rCF 1.297 1.394 0.096
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.831 0.096
F2 Fluorine diatomic rFF 1.412 1.507 0.095
CH3Cl Methyl chloride rCCl 1.785 1.881 0.095
C4H4S Thiophene rCS 1.714 1.809 0.095
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.894 0.095
CH2FCl fluorochloromethane rCCl 1.762 1.857 0.095
BeF Beryllium monofluoride rBeF 1.361 1.456 0.095
CH3Br methyl bromide rCBr 1.934 2.028 0.094
CH2Br2 dibromomethane rCBr 1.925 2.019 0.094
CH3NO3 Methyl nitrate rNO 1.402 1.496 0.094
C3H7SH 1-Propanethiol rCS 1.820 1.914 0.094
CHCl3 Chloroform rCCl 1.762 1.856 0.094
CHClCCl2 Trichloroethylene rCCl 1.714 1.808 0.094
CH3CH2SH ethanethiol rCS 1.820 1.914 0.094
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.903 0.093
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.897 0.093
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.810 0.093
CCl4 Carbon tetrachloride rCCl 1.767 1.859 0.092
C2H4F2 1,2-difluoroethane rCF 1.390 1.482 0.092
CH3SCH3 Dimethyl sulfide rCS 1.802 1.894 0.092
C2H5Br Ethyl bromide rCBr 1.950 2.042 0.092
ClCN chlorocyanogen rCCl 1.629 1.720 0.091
ZnS Zinc sulfide rSZn 2.046 2.138 0.091
C3H8O2 1,3-Propanediol rCO 1.410 1.501 0.091
C3H6O Oxetane rCO 1.446 1.537 0.091
CHClCCl2 Trichloroethylene rCCl 1.712 1.803 0.091
CH3F Methyl fluoride rCF 1.383 1.474 0.091
SiO Silicon monoxide rSiO 1.510 1.600 0.091
C3F8 perfluoropropane rCF 1.330 1.421 0.091
CF2Cl2 difluorodichloromethane rCCl 1.744 1.834 0.090
C4H6 1-Methylcyclopropene rCC 1.476 1.566 0.090
CH2Cl2 Methylene chloride rCCl 1.772 1.862 0.090
C2H5F fluoroethane rCF 1.398 1.488 0.090
CF2O Carbonic difluoride rCF 1.312 1.402 0.090
BrO Bromine monoxide rOBr 1.718 1.807 0.089
CHF2Cl difluorochloromethane rCCl 1.747 1.836 0.089
CH3ONO Methyl nitrite rNO 1.182 1.271 0.089
C4H8S Thiophene, tetrahydro- rCS 1.835 1.924 0.089
CFCl3 Trichloromonofluoromethane rCF 1.345 1.433 0.088
AlN Aluminum nitride rNAl 1.786 1.698 -0.088
BeO beryllium oxide rBeO 1.331 1.419 0.088
BeO beryllium oxide rBeO 1.331 1.419 0.088
NF nitrogen fluoride rNF 1.317 1.405 0.088
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.452 0.088
CH2F2 Methane, difluoro- rCF 1.351 1.438 0.087
CF3I trifluoroiodomethane rCF 1.329 1.416 0.087
NO- nitric oxide anion rNO 1.258 1.345 0.087
C2H4F2 1,2-difluoroethane rCF 1.390 1.477 0.087
C2H3Br vinyl bromide rCBr 1.884 1.971 0.087
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.440 0.087
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.493 0.086
B2 Boron diatomic rBB 1.590 1.676 0.086
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.413 0.085
LiCl lithium chloride rLiCl 2.021 2.106 0.085
NF nitrogen fluoride rNF 1.317 1.402 0.085
O3 Ozone rOO 1.278 1.363 0.085
C3H8O2 Propylene glycol rCO 1.420 1.505 0.085
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.255 0.085
BeCl2 Beryllium chloride rBeCl 1.750 1.834 0.084
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.424 0.084
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.426 0.084
HOF Hypofluorous acid rFO 1.442 1.526 0.084
CH2CHF Ethene, fluoro- rCF 1.347 1.431 0.084
CF3Br Bromotrifluoromethane rCF 1.327 1.410 0.084
CH3SH Methanethiol rCS 1.818 1.901 0.083
C2F6 hexafluoroethane rCF 1.320 1.403 0.083
N2O3 Dinitrogen trioxide rNO 1.202 1.285 0.083
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.505 0.083
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.515 0.083
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.846 0.082
CH3ONO Methyl nitrite rNO 1.398 1.480 0.082
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.502 0.082
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.305 0.082
SeO Selenium monoxide rSeO 1.639 1.721 0.082
C4N2 2-Butynedinitrile rCN 1.140 1.221 0.081
BeCl beryllium chloride rBeCl 1.797 1.878 0.081
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.416 0.081
CF3COOH trifluoroacetic acid rCF 1.325 1.406 0.081
C4H2O3 Maleic Anhydride rCO 1.386 1.467 0.081
C3H8O2 Methane, dimethoxy- rCO 1.382 1.462 0.080
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.405 0.080
BrCN Cyanogen bromide rCBr 1.789 1.869 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.304 0.080
N2O4 Dinitrogen tetroxide rNO 1.190 1.270 0.080
C3H3NO Isoxazole rNO 1.399 1.478 0.079
CO Carbon monoxide rCO 1.128 1.208 0.079
CH3NO3 Methyl nitrate rNO 1.205 1.284 0.079
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.423 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
C4H8O Furan, tetrahydro- rCO 1.428 1.507 0.079
CH2FCl fluorochloromethane rCF 1.370 1.449 0.079
CHF3 Methane, trifluoro- rCF 1.332 1.410 0.078
CSe Carbon monoselenide rCSe 1.676 1.754 0.078
FCN Cyanogen fluoride rCF 1.262 1.340 0.078
C6H5F Fluorobenzene rCF 1.354 1.432 0.078
N2 Nitrogen diatomic rNN 1.098 1.176 0.078
N2 Nitrogen diatomic rNN 1.098 1.176 0.078
C4H10O Methyl propyl ether rCO 1.408 1.486 0.078
CF4 Carbon tetrafluoride rCF 1.315 1.393 0.078
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.382 0.077
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.396 0.077
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.480 0.077
NO2 Nitrogen dioxide rNO 1.193 1.270 0.076
C6F6 hexafluorobenzene rCF 1.325 1.401 0.076
C4H10O Propane, 2-methoxy- rCO 1.422 1.498 0.076
CuH Copper monohydride rHCu 1.463 1.539 0.076
CuH Copper monohydride rHCu 1.463 1.539 0.076
CH3CHS Thioacetaldehyde rCS 1.610 1.686 0.076
C4H5NO 3-Methylisoxazole rCO 1.342 1.417 0.075
BH3NH3 borane ammonia rBN 1.645 1.721 0.075
C4H8O2 Ethyl acetate rCO 1.345 1.420 0.075
C4H5NO 3-Methylisoxazole rNO 1.403 1.478 0.075
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.573 0.075
HNO3 Nitric acid rNO 1.199 1.274 0.075
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.398 0.075
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.582 0.075
MgCl magnesium monochloride rMgCl 2.199 2.274 0.075
C4H10O Ethoxy ethane rCO 1.411 1.485 0.074
HNO2 Nitrous acid rNO 1.169 1.243 0.074
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.219 0.074
C4H6 Bicyclo[1.1.0]butane rCC 1.497 1.571 0.074
GeF Germanium monofluoride rFGe 1.745 1.819 0.074
CF2Cl2 difluorodichloromethane rCF 1.345 1.419 0.074
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.494 0.074
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
H2CS Thioformaldehyde rCS 1.611 1.684 0.073
CF3 Trifluoromethyl radical rCF 1.318 1.391 0.073
C3H3NO Isoxazole rCO 1.344 1.417 0.073
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.017 0.073
CHF2Cl difluorochloromethane rCF 1.350 1.422 0.072
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.484 0.072
C3O2 Carbon suboxide rCO 1.146 1.218 0.072
C2H6O2 1,2-Ethanediol rCO 1.420 1.491 0.071
C2HF3 Trifluoroethylene rCF 1.342 1.413 0.071
Li2O dilithium oxide rLiO 1.606 1.677 0.071
HNO3 Nitric acid rNO 1.211 1.282 0.071
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.487 0.071
CH3NO3 Methyl nitrate rNO 1.208 1.279 0.071
Zn(CH3)2 dimethyl zinc rZnC 1.930 2.001 0.071
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.823 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
MgS magnesium sulfide rMgS 2.143 2.213 0.070
BHF2 Difluoroborane rBF 1.311 1.381 0.070
BBr3 Boron tribromide rBBr 1.893 1.964 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
C2HF3 Trifluoroethylene rCF 1.316 1.386 0.070
HCCF Fluoroacetylene rCF 1.279 1.349 0.070
CuF Copper monofluoride rCuF 1.745 1.815 0.070
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.285 0.070
ClNO Nitrosyl chloride rNO 1.139 1.209 0.070
N2H2 trans-diazine rNN 1.252 1.321 0.070
C3H3NO Oxazole rCO 1.357 1.427 0.069
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.479 0.069
C3H6O 2-Propen-1-ol rCO 1.428 1.497 0.069
CH3ONO Methyl nitrite rCO 1.437 1.505 0.068
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.550 0.068
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.917 0.068
AlS Aluminum sulfide rAlS 2.029 2.096 0.067
Ne2 Neon dimer rNeNe 3.100 3.033 -0.067
C2F4 Tetrafluoroethylene rCF 1.319 1.386 0.067
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.507 0.067
C12H8 biphenylene rCC 1.524 1.458 -0.066
CN- cyanide anion rCN 1.177 1.243 0.066
CH3OCH3 Dimethyl ether rCO 1.411 1.477 0.066
CH3PH2 Methyl phosphine rCP 1.858 1.924 0.066
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.478 0.066
C2N2 Cyanogen rCN 1.154 1.220 0.066
C2H5N Aziridine rCN 1.475 1.540 0.065
B2F4 Diboron tetrafluoride rBF 1.317 1.382 0.065
CH3OCHO methyl formate rCO 1.437 1.502 0.065
C4H10O Methyl propyl ether rCO 1.413 1.478 0.065
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.471 0.065
C6H5OH phenol rCO 1.364 1.428 0.064
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.279 0.064
H2CO Formaldehyde rCO 1.205 1.269 0.064
C4H8O2 Ethyl acetate rCO 1.345 1.409 0.064
C5H12O Butane, 1-methoxy- rCO 1.415 1.479 0.064
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.270 0.064
BeS beryllium sulfide rBeS 1.742 1.805 0.064
CH3NO3 Methyl nitrate rCO 1.437 1.501 0.064
HCO Formyl radical rCH 1.080 1.144 0.064
CF3Br Bromotrifluoromethane rCBr 1.923 1.987 0.063
PO Phosphorus monoxide rPO 1.476 1.413 -0.063
N2O3 Dinitrogen trioxide rNO 1.217 1.279 0.062
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.207 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
CS2 Carbon disulfide rCS 1.554 1.616 0.062
C3 carbon trimer rCC 1.277 1.339 0.062
C3 carbon trimer rCC 1.277 1.339 0.062
C3 carbon trimer rCC 1.277 1.339 0.062
C4H4O Furan rCO 1.362 1.424 0.062
CH3CH2OH Ethanol rCO 1.431 1.493 0.062
HN3 hydrogen azide rNH 0.975 1.037 0.062
NH2OH hydroxylamine rNO 1.453 1.514 0.061
FNO3 Fluorine nitrate rNO 1.184 1.245 0.061
C4F6 perfluorobutadiene rCF 1.323 1.384 0.061
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 1.507 0.061
BrCN Cyanogen bromide rCN 1.158 1.219 0.061
CH3OCHO methyl formate rCO 1.334 1.395 0.061
HCOOH Formic acid rCO 1.343 1.404 0.061
C5H8 Spiropentane rCC 1.520 1.581 0.061
LiF lithium fluoride rLiF 1.564 1.625 0.061
CH3CH(NH2)COOH Alanine rCO 1.192 1.253 0.061
C3H4O Cyclopropanone rCO 1.191 1.252 0.061
FNO Nitrosyl fluoride rNO 1.136 1.197 0.061
C3H3NO Isoxazole rCN 1.309 1.370 0.061
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.269 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
OCS Carbonyl sulfide rCS 1.560 1.621 0.061
C4H5NO 3-Methylisoxazole rCN 1.310 1.370 0.060
C3H3NO Oxazole rCO 1.370 1.430 0.060
TiCl4 Titanium tetrachloride rTiCl 2.170 2.230 0.060
C3H4 cyclopropene rCC 1.509 1.569 0.060
ClNO2 Nitryl chloride rNO 1.202 1.262 0.060
CH3SeH Methane selenol rCSe 1.959 2.019 0.060
C4N2 2-Butynedinitrile rCC 1.190 1.250 0.060
H2NCH2COOH Glycine rCO 1.357 1.417 0.060
CH3CH2CHO Propanal rCO 1.210 1.270 0.060
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.213 0.059
C2H2O2 Ethanedial rCO 1.212 1.271 0.059
HCCCN Cyanoacetylene rCN 1.161 1.220 0.059
HNCO Isocyanic acid rCO 1.164 1.222 0.059
C4H6 1-Methylcyclopropene rCC 1.515 1.574 0.059
FCN Cyanogen fluoride rCN 1.159 1.217 0.058
C5H10O 2-Butanone, 3-methyl- rCO 1.217 1.275 0.058
CH3I methyl iodide rCI 2.136 2.194 0.058
CH3COOH Acetic acid rCO 1.361 1.419 0.058
CH2PH H2CPH rCP 1.673 1.731 0.058
CH2PH H2CPH rCP 1.673 1.731 0.058
CHONH2 formamide rCO 1.210 1.268 0.058
C3H4N2 1H-Pyrazole rCN 1.332 1.390 0.058
CH3COCH3 Acetone rCO 1.215 1.273 0.058
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.368 0.058
C4H5N Cyclopropanecarbonitrile rCN 1.157 1.215 0.058
CH3O Methoxy radical rCO 1.405 1.463 0.058
ClCN chlorocyanogen rCN 1.161 1.218 0.058
CH3OH Methyl alcohol rCO 1.427 1.484 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
CH3OH Methyl alcohol rCO 1.427 1.484 0.057
BS boron sulfide rBS 1.609 1.666 0.057
C6H5CN phenyl cyanide rCN 1.158 1.215 0.057
C4H8O2 Ethyl acetate rCO 1.203 1.260 0.057
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.405 0.057
B2Cl4 Diboron tetrachloride rBCl 1.750 1.807 0.057
HN3 hydrogen azide rNN 1.133 1.190 0.057
OCSe Carbonyl selenide rCO 1.159 1.215 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C3H6O3 1,3,5-Trioxane rCO 1.421 1.477 0.056
ZnH2 Zinc hydride rHZn 1.535 1.591 0.056
CH3OCHO methyl formate rCO 1.200 1.256 0.056
HCN Hydrogen cyanide rCN 1.156 1.212 0.056
HCN Hydrogen cyanide rCN 1.156 1.212 0.056
CH2NN diazomethane rCN 1.300 1.356 0.056
CF3COOH trifluoroacetic acid rCO 1.192 1.248 0.056
HO2 Hydroperoxy radical rOO 1.331 1.386 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
CH3CN Acetonitrile rCN 1.157 1.212 0.055
C3H8O2 Methane, dimethoxy- rCO 1.432 1.487 0.055
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.214 0.055
CHOCHCHCH3 2-Butenal rCO 1.219 1.274 0.055
CH3COCH2CH3 2-Butanone rCO 1.218 1.273 0.055
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCN 1.162 1.217 0.055
C4F6 perfluorobutadiene rCF 1.323 1.377 0.054
CH3CHO Acetaldehyde rCO 1.216 1.270 0.054
BCl3 Borane, trichloro- rBCl 1.742 1.796 0.054
C5H9N Pentanenitrile rCN 1.159 1.213 0.054
C(CN)4 tetracyanomethane rCN 1.161 1.215 0.054
C4H6 Methylenecyclopropane rCC 1.542 1.596 0.054
OCS Carbonyl sulfide rCO 1.160 1.214 0.054
CH2CHCHO Acrolein rCO 1.219 1.273 0.054
C3H4N2 1H-Pyrazole rNN 1.351 1.404 0.053
C4H6O Cyclobutanone rCO 1.202 1.255 0.053
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.402 0.053
C3H4O Cyclopropanone rCC 1.575 1.628 0.053
CH2CO Ketene rCO 1.162 1.215 0.053
CH3CONH2 Acetamide rCO 1.220 1.273 0.053
C5H10 2-Pentene, (E)- rCC 1.484 1.537 0.053
C2 Carbon diatomic rCC 1.243 1.295 0.053
C3H2N2 Malononitrile rCN 1.160 1.213 0.052
C12H8 biphenylene rCC 1.370 1.422 0.052
C4H4N2 Succinonitrile rCN 1.161 1.213 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
C3H3N acrylonitrile rCN 1.164 1.216 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
C5H8O Cyclopentanone rCO 1.215 1.267 0.052
C4H5N (E)-2-Butenenitrile rCN 1.164 1.216 0.052
CH3CH2O Ethoxy radical rCC 1.521 1.469 -0.052
HBO Boron hydride oxide rBO 1.200 1.251 0.051
CH3CH(NH2)COOH Alanine rCC 1.509 1.560 0.051
C4H4N2 1,3-Diazine rCN 1.328 1.379 0.051
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.276 0.051
AlH aluminum monohydride rAlH 1.648 1.699 0.051
CO2 Carbon dioxide rCO 1.162 1.213 0.051
C3H6 Cyclopropane rCC 1.501 1.552 0.051
C6H5Br bromobenzene rCC 1.375 1.426 0.051
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.332 1.383 0.051
C4H6 Methylenecyclopropane rCC 1.457 1.507 0.050
C5H8O Cyclopentanone rCC 1.504 1.554 0.050
CH3CH(NH2)COOH Alanine rCO 1.347 1.397 0.050
HCOOH Formic acid rCO 1.202 1.252 0.050
554 molecules.