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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.312 4.884
C12H8 biphenylene rCC 1.370 2.919 1.549
C12H8 biphenylene rCC 1.372 2.478 1.106
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.404 0.974
Al2 Aluminum diatomic rAlAl 2.701 3.204 0.503
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.555 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.531 0.439
C4H6O2 2,3-Butanedione rCH 1.114 1.551 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
HClO4 perchloric acid rOCl 1.641 2.072 0.431
ClFO3 Perchloryl fluoride rFCl 1.598 1.972 0.374
C4H8O2 1,3-Dioxane rCH 1.095 1.462 0.367
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.376 0.346
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.403 0.327
HClO4 perchloric acid rOCl 1.404 1.728 0.324
ClFO3 Perchloryl fluoride rClO 1.400 1.715 0.315
SOCl2 thionyl chloride rSCl 2.076 2.391 0.315
Be2 Beryllium diatomic rBeBe 2.460 2.154 -0.306
Be2 Beryllium diatomic rBeBe 2.460 2.154 -0.306
ClS2 Sulfur chloride rSCl 2.071 2.376 0.305
HClO4 perchloric acid rOCl 1.414 1.718 0.304
OClO Chlorine dioxide rClO 1.470 1.765 0.295
H2SO4 Sulfuric acid rSO 1.574 1.860 0.286
S2Cl2 Disulfur dichloride rSCl 2.057 2.340 0.283
Cl2+ chlorine diatomic cation rClCl 1.892 2.166 0.274
CaCl calcium monochloride rClCa 2.437 2.707 0.270
SO2F2 Sulfuryl fluoride rFS 1.530 1.797 0.267
Ne2 Neon dimer rNeNe 3.100 2.836 -0.264
Cl3PO Phosphoryl chloride rPCl 1.989 2.244 0.255
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
SSO Disulfur monoxide rSS 1.884 2.132 0.248
PCl5 Phosphorus pentachloride rPCl 2.020 2.267 0.247
SCl2 Sulfur dichloride rSCl 2.014 2.258 0.244
SCl2 Sulfur dichloride rSCl 2.014 2.258 0.244
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.277 0.239
H2S2 HSSH rSS 2.056 2.294 0.238
BrF5 bromine pentafluoride rFBr 1.689 1.921 0.232
F2SO Thionyl Fluoride rFS 1.585 1.817 0.232
BrCl Bromine monochloride rClBr 2.136 2.364 0.228
SO3 Sulfur trioxide rSO 1.418 1.645 0.227
C2H6O2S Dimethyl sulfone rSO 1.431 1.658 0.227
PCl3 Phosphorus trichloride rPCl 2.043 2.270 0.227
SF4 Sulfur tetrafluoride rSF 1.545 1.771 0.226
S8 Octasulfur rSS 2.059 2.284 0.225
ClNO2 Nitryl chloride rNCl 1.840 2.060 0.220
Br2 Bromine diatomic rBrBr 2.281 2.497 0.216
P4 Phosphorus tetramer rPP 2.210 2.425 0.215
PCl phosphorus chloride rPCl 2.018 2.232 0.215
SO2 Sulfur dioxide rSO 1.432 1.644 0.212
SF6 Sulfur Hexafluoride rSF 1.561 1.770 0.209
S2 Sulfur diatomic rSS 1.889 2.098 0.209
SO2F2 Sulfuryl fluoride rOS 1.405 1.613 0.208
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.692 0.207
SF5Cl sulfur chloropentafluoride rFS 1.576 1.783 0.207
SSO Disulfur monoxide rSO 1.456 1.662 0.206
S2 Sulfur diatomic rSS 1.889 2.094 0.205
H2SO4 Sulfuric acid rSO 1.422 1.627 0.205
PCl phosphorus chloride rPCl 2.018 2.221 0.203
B2 Boron diatomic rBB 1.590 1.387 -0.203
NCl nitrogen monochloride rNCl 1.611 1.813 0.203
BrF3 Bromine trifluoride rFBr 1.721 1.923 0.202
S2Cl2 Disulfur dichloride rSS 1.931 2.133 0.202
SCl sulfur monochloride rSCl 1.975 2.173 0.197
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.197
Cu2 Copper dimer rCuCu 2.220 2.024 -0.196
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.995 0.192
He2+ helium dimer cation rHeHe 1.081 1.271 0.190
F2SO Thionyl Fluoride rOS 1.413 1.602 0.190
ClO Monochlorine monoxide rClO 1.596 1.785 0.189
ClO Monochlorine monoxide rClO 1.596 1.785 0.189
ClS2 Sulfur chloride rSS 1.906 2.095 0.189
SO Sulfur monoxide rSO 1.481 1.669 0.188
SO Sulfur monoxide rSO 1.481 1.669 0.188
P2H4 H2PPH2 rPP 2.219 2.407 0.188
HOCl hypochlorous acid rClO 1.691 1.879 0.188
CaH Calcium monohydride rHCa 2.003 2.190 0.188
CaH Calcium monohydride rHCa 2.003 2.190 0.188
SO Sulfur monoxide rSO 1.481 1.668 0.187
SO Sulfur monoxide rSO 1.481 1.668 0.187
SO Sulfur monoxide rSO 1.481 1.668 0.187
SO Sulfur monoxide rSO 1.481 1.668 0.187
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.967 0.186
SO2Cl2 Sulfuryl chloride rSO 1.443 1.629 0.186
SiCl2 Dichlorosilylene rSiCl 2.076 2.262 0.186
S2+ sulfur dimer cation rSS 1.825 2.011 0.186
Cl2O Dichlorine monoxide rClO 1.696 1.881 0.185
SF2 sulfur difluoride rSF 1.587 1.773 0.185
PBr3 Phosphorus tribromide rPBr 2.220 2.405 0.185
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.971 0.181
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.994 0.181
SF4 Sulfur tetrafluoride rSF 1.646 1.827 0.181
CaF Calcuium monofluoride rFCa 1.967 2.147 0.180
SOCl2 thionyl chloride rSO 1.443 1.623 0.180
CCl2 dichloromethylene rCCl 1.711 1.890 0.179
PF+ phosphorus monofluoride cation rFP 1.500 1.678 0.178
NCl nitrogen monochloride rNCl 1.611 1.788 0.177
F3PO Phosphoryl fluoride rPF 1.524 1.701 0.177
BrF5 bromine pentafluoride rFBr 1.774 1.950 0.176
CCl carbon monochloride rCCl 1.649 1.825 0.176
BrO Bromine monoxide rOBr 1.718 1.892 0.175
ClF Chlorine monofluoride rFCl 1.628 1.802 0.174
PO- phosphorus monoxide anion rOP 1.540 1.713 0.173
AlCl Aluminum monochloride rAlCl 2.130 2.302 0.172
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.197 0.171
KCl Potassium Chloride rKCl 2.667 2.836 0.169
FNO3 Fluorine nitrate rNO 1.507 1.676 0.169
SO Sulfur monoxide rOS 1.500 1.669 0.169
SO Sulfur monoxide rOS 1.500 1.669 0.169
C2H6O2S Dimethyl sulfone rCS 1.777 1.946 0.169
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.582 0.168
SF Monosulfur monofluoride rSF 1.599 1.768 0.168
SiHCl3 Trichlorosilane rSiCl 2.020 2.188 0.168
PF3 Phosphorus trifluoride rPF 1.561 1.729 0.168
SiH3Cl chlorosilane rSiCl 2.051 2.219 0.168
SO Sulfur monoxide rOS 1.500 1.668 0.168
SO Sulfur monoxide rOS 1.500 1.668 0.168
SO Sulfur monoxide rOS 1.500 1.668 0.168
SO Sulfur monoxide rOS 1.500 1.668 0.168
PO2 Phosphorus dioxide rPO 1.467 1.634 0.168
SiH2Cl2 dichlorosilane rSiCl 2.033 2.201 0.168
PF5 Phosphorus pentafluoride rPF 1.534 1.700 0.166
SO+ sulfur monoxide cation rOS 1.424 1.589 0.165
BrF3 Bromine trifluoride rFBr 1.810 1.973 0.163
As4 Arsenic tetramer rAsAs 2.435 2.598 0.163
SeS Selenium monosulfide rSSe 2.037 2.200 0.163
Mg2 Magnesium diatomic rMgMg 3.891 4.053 0.163
Mg2 Magnesium diatomic rMgMg 3.891 4.053 0.163
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.181 0.162
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.960 0.161
CH3COCl Acetyl Chloride rCCl 1.798 1.959 0.161
Ne2+ Neon dimer cation rNeNe 1.765 1.925 0.160
Se2 Selenium diatomic rSeSe 2.166 2.325 0.159
PS phosphorus sulfide rPS 1.900 2.058 0.158
CH3ONO Methyl nitrite rNO 1.398 1.555 0.157
PF phosphorus monofluoride rPF 1.593 1.749 0.156
GeCl Germanium monochloride rClGe 2.164 2.320 0.156
PF phosphorus monofluoride rPF 1.593 1.748 0.155
Se2 Selenium diatomic rSeSe 2.166 2.319 0.153
PCl5 Phosphorus pentachloride rPCl 2.214 2.366 0.152
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.932 0.152
HOBr Hypobromous acid rBrO 1.834 1.985 0.151
HOBr Hypobromous acid rBrO 1.834 1.985 0.151
ClNO Nitrosyl chloride rNCl 1.975 2.124 0.149
P2+ phosphorus dimer cation rPP 1.986 2.134 0.149
CH3NO3 Methyl nitrate rNO 1.402 1.550 0.148
N2O4 Dinitrogen tetroxide rNN 1.782 1.928 0.146
CH3CH2Cl Ethyl chloride rCCl 1.789 1.932 0.143
PO Phosphorus monoxide rPO 1.476 1.619 0.143
HNO2 Nitrous acid rNO 1.442 1.585 0.143
CHF2Cl difluorochloromethane rCCl 1.747 1.889 0.142
CaOH Calcium monohydroxide rOCa 1.976 2.118 0.142
C2H4S Thiirane rCS 1.815 1.957 0.142
CH2FCl fluorochloromethane rCCl 1.762 1.904 0.142
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.935 0.142
Cl3PO Phosphoryl chloride rPO 1.455 1.596 0.141
N2O3 Dinitrogen trioxide rNN 1.864 2.005 0.141
F3PO Phosphoryl fluoride rPO 1.436 1.576 0.140
PF5 Phosphorus pentafluoride rPF 1.577 1.717 0.140
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.934 0.140
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.905 0.139
BrF Bromine monofluoride rFBr 1.759 1.898 0.139
GeCl2 Germanium dichloride rClGe 2.186 2.324 0.138
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.928 0.138
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.934 0.136
KF Potassium Fluoride rKF 2.171 2.308 0.136
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.911 0.135
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.541 0.134
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.933 0.134
SiF2 Silicon difluoride rFSi 1.590 1.723 0.133
SiF silicon monofluoride rSiF 1.604 1.737 0.132
CO Carbon monoxide rCO 1.128 1.259 0.131
KBr Potassium Bromide rKBr 2.821 2.951 0.130
N2F2 (Z)-Difluorodiazene rNF 1.384 1.514 0.130
AlCl3 Aluminum trichloride rAlCl 2.060 2.190 0.130
C6H5Cl chlorobenzene rCCl 1.725 1.855 0.130
SiS silicon monosulfide rSiS 1.929 2.059 0.129
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.896 0.129
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.947 0.128
GaCl Gallium monochloride rClGa 2.202 2.329 0.127
HNO3 Nitric acid rNO 1.406 1.533 0.127
CF2Cl2 difluorodichloromethane rCCl 1.744 1.870 0.126
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.930 0.126
SiH3F monofluorosilane rSiF 1.595 1.720 0.126
SeO2 Selenium dioxide rSeO 1.607 1.732 0.125
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.941 0.125
SeO Selenium monoxide rSeO 1.639 1.764 0.124
CH3CH2SH ethanethiol rCS 1.820 1.944 0.124
C3H7SH 1-Propanethiol rCS 1.820 1.943 0.123
NF3 Nitrogen trifluoride rNF 1.365 1.488 0.123
MgCl magnesium monochloride rMgCl 2.199 2.322 0.123
CCl2O Phosgene rCCl 1.737 1.859 0.122
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.849 0.121
CH2CHCl Ethene, chloro- rCCl 1.726 1.845 0.119
AlS Aluminum sulfide rAlS 2.029 2.148 0.119
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.930 0.119
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.836 0.118
C3H6S Thietane rCS 1.847 1.965 0.118
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.828 0.118
CH3Cl Methyl chloride rCCl 1.785 1.903 0.118
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.924 0.117
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.852 0.117
HPO HPO rPO 1.512 1.629 0.117
SiF4 Silicon tetrafluoride rSiF 1.554 1.670 0.116
C3H3NO Isoxazole rNO 1.399 1.514 0.115
BCl boron monochloride rBCl 1.719 1.833 0.114
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.535 0.114
C2Cl2 dichloroacetylene rCCl 1.612 1.726 0.114
P2 Phosphorus diatomic rPP 1.893 2.006 0.113
P2 Phosphorus diatomic rPP 1.893 2.006 0.113
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.865 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
C2H5Br Ethyl bromide rCBr 1.950 2.062 0.112
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.877 0.112
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.514 0.111
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.960 0.111
C5H6S Thiophene, 3-methyl- rCS 1.714 1.824 0.110
C4H8S Thiophene, tetrahydro- rCS 1.835 1.945 0.110
C4H4S Thiophene rCS 1.714 1.824 0.110
CH3SCH3 Dimethyl sulfide rCS 1.802 1.912 0.110
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.873 0.110
F3NO Nitrogen trifluoride oxide rNF 1.431 1.540 0.109
CHCl3 Chloroform rCCl 1.762 1.871 0.109
H2O3 Hydrogen trioxide rOO 1.428 1.537 0.109
C4H5NO 3-Methylisoxazole rNO 1.403 1.512 0.109
CCl4 Carbon tetrachloride rCCl 1.767 1.875 0.108
CHClCCl2 Trichloroethylene rCCl 1.720 1.828 0.108
Al2 Aluminum diatomic rAlAl 2.701 2.593 -0.108
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.912 0.108
CH2O2 Dioxirane rOO 1.516 1.623 0.107
CH2Cl2 Methylene chloride rCCl 1.772 1.879 0.107
F2O Difluorine monoxide rFO 1.405 1.511 0.106
CH3SH Methanethiol rCS 1.818 1.923 0.105
CH3Br methyl bromide rCBr 1.934 2.039 0.105
SiO Silicon monoxide rSiO 1.510 1.614 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
CHClCCl2 Trichloroethylene rCCl 1.714 1.817 0.103
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.820 0.102
CH3CH2O Ethoxy radical rCC 1.521 1.420 -0.101
FNO Nitrosyl fluoride rNF 1.512 1.613 0.101
FO Oxygen monofluoride rFO 1.354 1.452 0.098
CH3CHNOH Acetaldoxime rNO 1.408 1.505 0.097
C2 Carbon diatomic rCC 1.243 1.339 0.097
H2O2 Hydrogen peroxide rOO 1.475 1.571 0.096
NS+ nitrogen sulfide cation rNS 1.440 1.536 0.096
CF2 Difluoromethylene rCF 1.297 1.393 0.095
HO2 Hydroperoxy radical rOO 1.331 1.426 0.095
CHClCCl2 Trichloroethylene rCCl 1.712 1.806 0.094
C12H8 biphenylene rCC 1.432 1.526 0.094
NF nitrogen fluoride rNF 1.317 1.411 0.094
ClCN chlorocyanogen rCCl 1.629 1.723 0.094
C2Cl4 Tetrachloroethylene rCCl 1.718 1.811 0.093
KH Potassium hydride rHK 2.243 2.336 0.093
AlF Aluminum monofluoride rAlF 1.654 1.746 0.092
HOF Hypofluorous acid rFO 1.442 1.533 0.091
CH2Br2 dibromomethane rCBr 1.925 2.016 0.091
CH3COF Acetyl fluoride rCF 1.348 1.438 0.090
C2H3Br vinyl bromide rCBr 1.884 1.974 0.090
CH3PH2 Methyl phosphine rCP 1.858 1.948 0.090
CF Fluoromethylidyne rCF 1.276 1.366 0.090
CF2 Difluoromethylene rCF 1.297 1.386 0.089
AlO Aluminum monoxide rAlO 1.618 1.706 0.088
FNO3 Fluorine nitrate rFO 1.409 1.497 0.088
HPO HPO rPH 1.433 1.521 0.088
C2H4O Ethylene oxide rCO 1.425 1.513 0.088
AsF Arsenic monofluoride rFAs 1.736 1.824 0.088
AlN Aluminum nitride rNAl 1.786 1.874 0.088
AsF Arsenic monofluoride rFAs 1.736 1.824 0.088
CH3OCl methyl hypochlorite rCO 1.389 1.475 0.086
CHBr3 bromoform rCBr 1.924 2.010 0.086
BeCl2 Beryllium chloride rBeCl 1.750 1.836 0.086
MgS magnesium sulfide rMgS 2.143 2.228 0.086
O3 Ozone rOO 1.278 1.363 0.085
NF nitrogen fluoride rNF 1.317 1.402 0.085
C3H6O Propylene oxide rCO 1.436 1.521 0.085
NO- nitric oxide anion rNO 1.258 1.343 0.085
F2 Fluorine diatomic rFF 1.412 1.497 0.085
NF2 Difluoroamino radical rNF 1.370 1.454 0.084
NO- nitric oxide anion rNO 1.258 1.342 0.084
CS carbon monosulfide rCS 1.535 1.619 0.084
PN Phosphorus mononitride rPN 1.491 1.574 0.083
CF3Br Bromotrifluoromethane rCBr 1.923 2.007 0.083
O2 Oxygen diatomic rOO 1.208 1.291 0.083
C3H8O2 1,3-Propanediol rCO 1.410 1.492 0.082
HFCO formyl fluoride rCF 1.338 1.419 0.081
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.523 0.081
CH3CHS Thioacetaldehyde rCS 1.610 1.691 0.081
BBr Boron monobromide rBBr 1.888 1.969 0.081
C3F8 perfluoropropane rCF 1.330 1.411 0.081
FO2 Dioxygen monofluoride rOO 1.200 1.281 0.081
NH2OH hydroxylamine rNO 1.453 1.533 0.080
C12H8 biphenylene rCC 1.524 1.445 -0.079
O2 Oxygen diatomic rOO 1.208 1.286 0.079
MgCl2 Magnesium dichloride rMgCl 2.180 2.258 0.078
AlH+ aluminum monohydride cation rHAl 1.602 1.679 0.078
LiCl lithium chloride rLiCl 2.021 2.098 0.077
CH2O2 Dioxirane rCO 1.388 1.464 0.077
C3H6O Oxetane rCO 1.446 1.522 0.076
CF2O Carbonic difluoride rCF 1.312 1.387 0.075
CBr4 Carbon tetrabromide rCBr 1.942 2.017 0.075
HCF Fluoromethylene rCF 1.305 1.380 0.075
C2F6 hexafluoroethane rCF 1.320 1.395 0.075
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.495 0.075
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.403 0.075
CH3SeH Methane selenol rCSe 1.959 2.033 0.074
AlH aluminum monohydride rAlH 1.648 1.722 0.074
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.393 0.074
CuO Copper Monoxide rCuO 1.724 1.651 -0.073
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.495 0.073
CH2F2 Methane, difluoro- rCF 1.351 1.424 0.073
CH3CH2SH ethanethiol rSH 1.322 1.395 0.073
K2 Potassium dimer rKK 3.905 3.978 0.073
SiN Silicon nitride rSiN 1.575 1.647 0.072
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.425 0.072
C4H10O Propane, 2-methoxy- rCO 1.422 1.494 0.072
GeF Germanium monofluoride rFGe 1.745 1.817 0.072
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.412 0.072
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.435 0.071
CF4 Carbon tetrafluoride rCF 1.315 1.385 0.070
C4H2O3 Maleic Anhydride rCO 1.386 1.456 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.501 0.069
B2 Boron diatomic rBB 1.590 1.659 0.069
SiH Silylidyne rSiH 1.520 1.589 0.069
PH phosphorus monohydride rHP 1.418 1.487 0.069
NaK Sodium Potassium rNaK 3.589 3.520 -0.069
CF3 Trifluoromethyl radical rCF 1.318 1.387 0.069
BF Boron monofluoride rBF 1.267 1.335 0.069
CHF3 Methane, trifluoro- rCF 1.332 1.401 0.069
H2CS Thioformaldehyde rCS 1.611 1.679 0.068
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.012 0.068
CF3COOH trifluoroacetic acid rCF 1.325 1.393 0.068
C2H4F2 1,2-difluoroethane rCF 1.390 1.458 0.068
SiH+ silicon monohydride cation rHSi 1.504 1.572 0.068
C4H6 1-Methylcyclopropene rCC 1.476 1.543 0.067
C4H10O Methyl propyl ether rCO 1.408 1.475 0.067
PH phosphorus monohydride rHP 1.420 1.487 0.067
PH phosphorus monohydride rHP 1.418 1.485 0.067
OCS Carbonyl sulfide rCS 1.560 1.627 0.067
FCN Cyanogen fluoride rCF 1.262 1.328 0.066
CH3F Methyl fluoride rCF 1.383 1.449 0.066
BeCl beryllium chloride rBeCl 1.797 1.864 0.066
C4H8O Furan, tetrahydro- rCO 1.428 1.494 0.066
C4H8O2 Ethyl acetate rCO 1.345 1.411 0.066
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.289 0.066
Si2H6 disilane rSiSi 2.320 2.386 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
CH3SH Methanethiol rSH 1.329 1.394 0.065
PH phosphorus monohydride rHP 1.420 1.485 0.065
C2H5F fluoroethane rCF 1.398 1.463 0.065
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.933 0.065
PH phosphorus monohydride rPH 1.422 1.487 0.065
C3H8O2 Methane, dimethoxy- rCO 1.382 1.447 0.065
H2S Hydrogen sulfide rSH 1.328 1.392 0.064
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.399 0.064
C6H5NO2 Nitrobenzene rNO 1.223 1.287 0.064
CH3SiH3 methyl silane rSiC 1.869 1.932 0.064
C2H4F2 1,2-difluoroethane rCF 1.390 1.454 0.064
CF3Br Bromotrifluoromethane rCF 1.327 1.390 0.063
HCl+ hydrogen chloride cation rHCl 1.315 1.378 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
B2Cl4 Diboron tetrachloride rBCl 1.750 1.813 0.063
C3H3NO Oxazole rCO 1.357 1.420 0.063
SiH2 silicon dihydride rSiH 1.514 1.577 0.063
PH phosphorus monohydride rPH 1.422 1.485 0.063
C6F6 hexafluorobenzene rCF 1.325 1.387 0.062
OH- hydroxide anion rOH 0.964 1.026 0.062
C4H10O Ethoxy ethane rCO 1.411 1.473 0.062
CSe Carbon monoselenide rCSe 1.676 1.738 0.062
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.387 0.062
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.474 0.062
CH3OCHO methyl formate rCO 1.437 1.499 0.062
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.482 0.062
CS2 Carbon disulfide rCS 1.554 1.616 0.062
O2+ diatomic oxygen cation rOO 1.116 1.178 0.061
O2+ diatomic oxygen cation rOO 1.116 1.178 0.061
CH2CHF Ethene, fluoro- rCF 1.347 1.408 0.061
NO2 Nitrogen dioxide rNO 1.193 1.255 0.061
BS boron sulfide rBS 1.609 1.671 0.061
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.384 0.061
DS Mercapto-d rSD 1.341 1.401 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
CP Carbon monophosphide rCP 1.562 1.623 0.060
SH Mercapto radical rSH 1.341 1.401 0.060
NaCl Sodium Chloride rNaCl 2.361 2.421 0.060
Si(CH3)4 tetramethylsilane rSiC 1.875 1.935 0.060
NO3 Nitrogen trioxide rNO 1.238 1.298 0.060
C2HF3 Trifluoroethylene rCF 1.316 1.376 0.060
C3O2 Carbon suboxide rCO 1.146 1.206 0.060
HCS+ Thioformyl cation rCS 1.478 1.538 0.060
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.404 0.060
ArH+ Argon hydride cation rHAr 1.292 1.352 0.060
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.475 0.059
HCl Hydrogen chloride rHCl 1.275 1.333 0.059
DCl Hydrochloric acid-d rDCl 1.275 1.333 0.059
C3H7SH 1-Propanethiol rSH 1.336 1.395 0.059
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.565 0.058
BCl3 Borane, trichloro- rBCl 1.742 1.800 0.058
As2 Arsenic diatomic rAsAs 2.103 2.161 0.058
C2F4 Tetrafluoroethylene rCF 1.319 1.377 0.058
SiCl3CH3 methyltrichlorosilane rCSi 1.848 1.906 0.058
N2O3 Dinitrogen trioxide rNO 1.202 1.260 0.058
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.400 0.058
H2S2 HSSH rSH 1.342 1.399 0.057
CH2 Methylene rCH 1.085 1.142 0.057
CH2 Methylene rCH 1.085 1.142 0.057
CH2 Methylene rCH 1.085 1.142 0.057
CH2 Methylene rCH 1.085 1.142 0.057
BrCN Cyanogen bromide rCBr 1.789 1.846 0.057
C3H6O 2-Propen-1-ol rCO 1.428 1.485 0.057
TiCl4 Titanium tetrachloride rTiCl 2.170 2.226 0.056
HCCF Fluoroacetylene rCF 1.279 1.335 0.056
C2HF3 Trifluoroethylene rCF 1.342 1.398 0.056
CuF Copper monofluoride rCuF 1.745 1.689 -0.056
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.466 0.056
CH3NO2 Methane, nitro- rNO 1.224 1.280 0.056
AsN Arsenic mononitride rNAs 1.618 1.674 0.056
CH3NO3 Methyl nitrate rNO 1.205 1.261 0.056
N2O Nitrous oxide rNO 1.184 1.240 0.056
C4H8O2 Ethyl acetate rCO 1.345 1.400 0.055
HCNO fulminic acid rNO 1.199 1.254 0.055
BHF2 Difluoroborane rBF 1.311 1.366 0.055
CH2PH H2CPH rPH 1.420 1.475 0.055
CH2PH H2CPH rPH 1.420 1.475 0.055
MgF Magnesium monofluoride rMgF 1.750 1.805 0.055
C2H6O2 1,2-Ethanediol rCO 1.420 1.475 0.055
ZnS Zinc sulfide rSZn 2.046 2.102 0.055
C6H5F Fluorobenzene rCF 1.354 1.409 0.055
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.055
CH2PH H2CPH rCP 1.673 1.728 0.055
CH2PH H2CPH rCP 1.673 1.728 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
CH3OCHO methyl formate rCO 1.334 1.389 0.055
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.494 0.054
N2O4 Dinitrogen tetroxide rNO 1.190 1.244 0.054
BF3 Borane, trifluoro- rBF 1.307 1.361 0.054
C4N2 2-Butynedinitrile rCN 1.140 1.194 0.054
BeF Beryllium monofluoride rBeF 1.361 1.415 0.054
C3H3NO Oxazole rCO 1.370 1.423 0.053
C4H4O Furan rCO 1.362 1.415 0.053
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.465 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.358 0.053
GaF Gallium monofluoride rFGa 1.774 1.827 0.053
GaH Gallium monohydride rHGa 1.663 1.716 0.053
C3H8O2 Propylene glycol rCO 1.420 1.473 0.053
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.551 0.053
HCO Formyl radical rCH 1.080 1.132 0.052
PH+ phosphorus monohydride cation rHP 1.435 1.487 0.052
B2F4 Diboron tetrafluoride rBF 1.317 1.369 0.052
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 1.498 0.052
MgH magnesium monohydride rMgH 1.730 1.782 0.052
GaF3 Gallium trifluoride rFGa 1.725 1.777 0.052
BH3NH3 borane ammonia rBN 1.645 1.697 0.052
HNO3 Nitric acid rNO 1.211 1.263 0.052
CH3CH(NH2)COOH Alanine rCO 1.192 1.244 0.052
C4H10O Methyl propyl ether rCO 1.413 1.465 0.052
P2H4 H2PPH2 rPH 1.417 1.469 0.052
CH3ONO Methyl nitrite rCO 1.437 1.488 0.051
C4F6 perfluorobutadiene rCF 1.323 1.374 0.051
BHCl2 Borane, dichloro- rBCl 1.750 1.801 0.051
HBS hydrogen boron sulfide rBS 1.599 1.650 0.051
P2H4 H2PPH2 rPH 1.414 1.465 0.051
FNO Nitrosyl fluoride rNO 1.136 1.187 0.051
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.396 0.051
BeS beryllium sulfide rBeS 1.742 1.792 0.050
470 molecules.