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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 QCISD/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.323 4.895
C3H7N Cyclopropylamine rNH 1.011 3.586 2.575
H2SO4 Sulfuric acid rOH 0.970 3.285 2.315
Be2 Beryllium diatomic rBeBe 2.460 4.728 2.268
CH3OCHO methyl formate rCH 1.101 3.149 2.048
CH2CCHCH3 1,2-Butadiene rCC 1.515 3.347 1.832
C12H8 biphenylene rCC 1.370 2.920 1.550
CH3OCHO methyl formate rCH 1.086 2.497 1.411
CH2CCHCH3 1,2-Butadiene rCC 1.301 2.641 1.340
Mg2 Magnesium diatomic rMgMg 3.891 2.659 -1.232
Mg2 Magnesium diatomic rMgMg 3.891 2.659 -1.232
C12H8 biphenylene rCC 1.372 2.475 1.103
C6H12 2-Butene, 2,3-dimethyl- rCC 1.511 2.526 1.015
C3H7N Cyclopropylamine rCC 1.520 2.529 1.009
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.390 0.960
SSO Disulfur monoxide rSS 1.884 2.526 0.641
Be2 Beryllium diatomic rBeBe 2.460 1.835 -0.625
Al2 Aluminum diatomic rAlAl 2.701 3.321 0.620
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.559 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.536 0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
C3H7N Cyclopropylamine rCN 1.428 1.026 -0.402
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
O3 Ozone rOO 1.278 1.655 0.377
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.376 0.346
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.417 0.341
HClO4 perchloric acid rOCl 1.641 1.980 0.339
K2 Potassium dimer rKK 3.905 4.243 0.338
Cl2+ chlorine diatomic cation rClCl 1.892 2.220 0.329
S2Cl2 Disulfur dichloride rSS 1.931 2.255 0.324
SCl sulfur monochloride rSCl 1.975 2.287 0.311
SCl sulfur monochloride rSCl 1.975 2.287 0.311
Cl2 Chlorine diatomic rClCl 1.988 2.288 0.300
Cl2 Chlorine diatomic rClCl 1.988 2.287 0.299
SCl2 Sulfur dichloride rSCl 2.014 2.304 0.290
SCl2 Sulfur dichloride rSCl 2.014 2.304 0.290
I2 Iodine diatomic rII 2.665 2.954 0.289
HClO4 perchloric acid rOCl 1.404 1.692 0.288
P4 Phosphorus tetramer rPP 2.210 2.495 0.285
H2S2 HSSH rSS 2.056 2.341 0.284
ClFO3 Perchloryl fluoride rClO 1.400 1.679 0.279
HClO4 perchloric acid rOCl 1.414 1.688 0.274
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.312 0.274
S2 Sulfur diatomic rSS 1.889 2.163 0.274
NCl nitrogen monochloride rNCl 1.611 1.884 0.273
PCl phosphorus chloride rPCl 2.018 2.290 0.272
S2Cl2 Disulfur dichloride rSCl 2.057 2.328 0.271
CaCl calcium monochloride rClCa 2.437 2.703 0.266
S8 Octasulfur rSS 2.059 2.320 0.261
BrCl Bromine monochloride rClBr 2.136 2.397 0.261
Cl3PO Phosphoryl chloride rPCl 1.989 2.249 0.260
IBr Iodine monobromide rBrI 2.469 2.722 0.253
PCl phosphorus chloride rPCl 2.018 2.270 0.253
ClFO3 Perchloryl fluoride rFCl 1.598 1.850 0.252
CaF Calcuium monofluoride rFCa 1.967 2.219 0.252
PCl5 Phosphorus pentachloride rPCl 2.020 2.271 0.251
PCl3 Phosphorus trichloride rPCl 2.043 2.289 0.246
NO3 Nitrogen trioxide rNO 1.238 1.483 0.246
CCl carbon monochloride rCCl 1.649 1.892 0.242
Br2 Bromine diatomic rBrBr 2.281 2.518 0.237
NCl nitrogen monochloride rNCl 1.611 1.843 0.232
Se2 Selenium diatomic rSeSe 2.166 2.398 0.232
PBr3 Phosphorus tribromide rPBr 2.220 2.452 0.232
S2 Sulfur diatomic rSS 1.889 2.120 0.230
S2+ sulfur dimer cation rSS 1.825 2.054 0.229
As4 Arsenic tetramer rAsAs 2.435 2.656 0.221
CaH Calcium monohydride rHCa 2.003 2.220 0.218
CaH Calcium monohydride rHCa 2.003 2.220 0.218
CCl2 dichloromethylene rCCl 1.711 1.928 0.216
ClO Monochlorine monoxide rClO 1.596 1.812 0.216
ClO Monochlorine monoxide rClO 1.596 1.812 0.216
KCl Potassium Chloride rKCl 2.667 2.882 0.216
P2H4 H2PPH2 rPP 2.219 2.434 0.215
SeS Selenium monosulfide rSSe 2.037 2.243 0.206
SiCl Clorosilylidyne rSiCl 2.061 2.267 0.205
KBr Potassium Bromide rKBr 2.821 3.020 0.199
FO2 Dioxygen monofluoride rOO 1.200 1.397 0.197
PS phosphorus sulfide rPS 1.900 2.093 0.193
CH3COCl Acetyl Chloride rCCl 1.798 1.990 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
Se2 Selenium diatomic rSeSe 2.166 2.352 0.186
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rSO 1.481 1.660 0.179
C2H6O2S Dimethyl sulfone rSO 1.431 1.609 0.178
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.663 0.178
KH Potassium hydride rHK 2.243 2.419 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
CHF2Cl difluorochloromethane rCCl 1.747 1.922 0.175
P2+ phosphorus dimer cation rPP 1.986 2.160 0.174
Cl2O Dichlorine monoxide rClO 1.696 1.869 0.173
SO2 Sulfur dioxide rSO 1.432 1.605 0.172
SO3 Sulfur trioxide rSO 1.418 1.589 0.172
HOCl hypochlorous acid rClO 1.691 1.861 0.170
SiH3Cl chlorosilane rSiCl 2.051 2.221 0.170
BrO Bromine monoxide rOBr 1.718 1.886 0.168
CH2FCl fluorochloromethane rCCl 1.762 1.930 0.168
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
ClNO2 Nitryl chloride rNCl 1.840 2.006 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO Sulfur monoxide rOS 1.500 1.660 0.160
SSO Disulfur monoxide rSO 1.456 1.616 0.160
Na2 Sodium diatomic rNaNa 3.079 3.238 0.159
SO2Cl2 Sulfuryl chloride rSO 1.443 1.601 0.158
F2SO Thionyl Fluoride rOS 1.413 1.569 0.157
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.937 0.156
H2SO4 Sulfuric acid rSO 1.422 1.578 0.156
CCl2O Phosgene rCCl 1.737 1.892 0.156
SO2F2 Sulfuryl fluoride rOS 1.405 1.560 0.155
PCl5 Phosphorus pentachloride rPCl 2.214 2.369 0.155
SiHCl3 Trichlorosilane rSiCl 2.020 2.173 0.153
CH2Cl chloromethyl radical rCCl 1.691 1.843 0.152
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
C2H4S Thiirane rCS 1.815 1.966 0.151
GeCl Germanium monochloride rClGe 2.164 2.312 0.149
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.928 0.148
NS Mononitrogen monosulfide rNS 1.497 1.644 0.147
ClF Chlorine monofluoride rFCl 1.628 1.776 0.147
SO+ sulfur monoxide cation rOS 1.424 1.571 0.147
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.946 0.147
CH2Cl chloromethyl radical rCCl 1.691 1.836 0.145
CF2Cl2 difluorodichloromethane rCCl 1.744 1.889 0.145
O2 Oxygen diatomic rOO 1.208 1.350 0.143
HO2 Hydroperoxy radical rOO 1.331 1.473 0.142
MgO magnesium oxide rMgO 1.749 1.891 0.142
PO2 Phosphorus dioxide rPO 1.467 1.608 0.141
CH3CH2Cl Ethyl chloride rCCl 1.789 1.930 0.141
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.160 0.141
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.892 0.140
H2SO4 Sulfuric acid rSO 1.574 1.712 0.138
CH3Cl Methyl chloride rCCl 1.785 1.923 0.138
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.931 0.137
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.940 0.136
CH2CHCl Ethene, chloro- rCCl 1.726 1.861 0.135
CO Carbon monoxide rCO 1.128 1.262 0.134
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.923 0.133
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.909 0.133
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.861 0.133
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.851 0.133
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.899 0.133
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.925 0.132
SiS silicon monosulfide rSiS 1.929 2.061 0.132
C2Cl2 dichloroacetylene rCCl 1.612 1.743 0.132
SO2F2 Sulfuryl fluoride rFS 1.530 1.661 0.131
PO- phosphorus monoxide anion rOP 1.540 1.671 0.131
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.866 0.131
AlS Aluminum sulfide rAlS 2.029 2.160 0.131
Al2 Aluminum diatomic rAlAl 2.701 2.571 -0.130
CuCl Copper monochloride rCuCl 2.051 2.180 0.129
MgS magnesium sulfide rMgS 2.143 2.271 0.129
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.925 0.127
C6H5Cl chlorobenzene rCCl 1.725 1.852 0.127
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.940 0.127
LiO lithium oxide rLiO 1.688 1.563 -0.125
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.835 0.125
PO Phosphorus monoxide rPO 1.476 1.600 0.124
PO Phosphorus monoxide rPO 1.476 1.600 0.124
AlCl3 Aluminum trichloride rAlCl 2.060 2.184 0.124
CH3S thiomethoxy rCS 1.791 1.915 0.124
BBr Boron monobromide rBBr 1.888 2.012 0.124
ClNO Nitrosyl chloride rNCl 1.975 2.097 0.122
NO- nitric oxide anion rNO 1.258 1.379 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.837 0.120
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.885 0.120
GaCl Gallium monochloride rClGa 2.202 2.321 0.120
NO- nitric oxide anion rNO 1.258 1.377 0.119
KF Potassium Fluoride rKF 2.171 2.291 0.119
NaK Sodium Potassium rNaK 3.589 3.708 0.119
C4H4S Thiophene rCS 1.714 1.833 0.119
P2 Phosphorus diatomic rPP 1.893 2.012 0.119
P2 Phosphorus diatomic rPP 1.893 2.012 0.119
C3H6S Thietane rCS 1.847 1.966 0.119
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
CH2Cl2 Methylene chloride rCCl 1.772 1.890 0.118
C12H8 biphenylene rCC 1.432 1.550 0.118
CHClCCl2 Trichloroethylene rCCl 1.714 1.832 0.118
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.934 0.118
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.924 0.117
MgCl magnesium monochloride rMgCl 2.199 2.316 0.117
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.884 0.117
BCl boron monochloride rBCl 1.719 1.836 0.117
GeCl2 Germanium dichloride rClGe 2.186 2.302 0.116
CaOH Calcium monohydroxide rOCa 1.976 2.092 0.116
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.879 0.116
F2SO Thionyl Fluoride rFS 1.585 1.701 0.115
SF Monosulfur monofluoride rSF 1.599 1.714 0.115
PF+ phosphorus monofluoride cation rFP 1.500 1.615 0.115
CH3ONO Methyl nitrite rNO 1.398 1.513 0.115
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
As2 Arsenic diatomic rAsAs 2.103 2.217 0.114
FO Oxygen monofluoride rFO 1.354 1.468 0.114
CHClCCl2 Trichloroethylene rCCl 1.720 1.834 0.114
SF2 sulfur difluoride rSF 1.587 1.701 0.114
C2H6O2S Dimethyl sulfone rCS 1.777 1.890 0.113
CH3SCH3 Dimethyl sulfide rCS 1.802 1.915 0.113
O2 Oxygen diatomic rOO 1.208 1.320 0.113
CHCl3 Chloroform rCCl 1.762 1.874 0.112
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
NaLi lithium sodium rLiNa 2.889 2.999 0.110
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.929 0.110
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
NF nitrogen fluoride rNF 1.317 1.426 0.109
SeO Selenium monoxide rSeO 1.639 1.747 0.108
ClCN chlorocyanogen rCCl 1.629 1.737 0.108
C3H7SH 1-Propanethiol rCS 1.820 1.928 0.108
FNO3 Fluorine nitrate rNO 1.507 1.614 0.107
CH3SH Methanethiol rCS 1.818 1.925 0.107
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.906 0.107
SeO Selenium monoxide rSeO 1.639 1.746 0.106
CH3OCl methyl hypochlorite rCO 1.389 1.495 0.106
CCl4 Carbon tetrachloride rCCl 1.767 1.872 0.105
CHClCCl2 Trichloroethylene rCCl 1.712 1.817 0.105
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.916 0.105
Si2 Silicon diatomic rSiSi 2.246 2.142 -0.104
CH3NO3 Methyl nitrate rNO 1.402 1.506 0.104
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.104
H2O3 Hydrogen trioxide rOO 1.428 1.531 0.103
C3H3NO Isoxazole rNO 1.399 1.502 0.103
LiCl lithium chloride rLiCl 2.021 2.123 0.102
NS+ nitrogen sulfide cation rNS 1.440 1.542 0.102
OH- hydroxide anion rOH 0.964 1.066 0.102
F2O Difluorine monoxide rFO 1.405 1.506 0.101
C4H8S Thiophene, tetrahydro- rCS 1.835 1.935 0.100
NF nitrogen fluoride rNF 1.317 1.417 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
HNO2 Nitrous acid rNO 1.442 1.540 0.098
C2 Carbon diatomic rCC 1.243 1.340 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
ZnS Zinc sulfide rSZn 2.046 2.143 0.097
CuF Copper monofluoride rCuF 1.745 1.648 -0.097
HOBr Hypobromous acid rBrO 1.834 1.931 0.097
HOBr Hypobromous acid rBrO 1.834 1.931 0.097
BrF3 Bromine trifluoride rFBr 1.721 1.817 0.096
F3PO Phosphoryl fluoride rPO 1.436 1.531 0.095
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.502 0.095
HPO HPO rPO 1.512 1.607 0.095
N2F2 (Z)-Difluorodiazene rNF 1.384 1.478 0.094
CH2O2 Dioxirane rOO 1.516 1.609 0.094
SF5Cl sulfur chloropentafluoride rFS 1.576 1.669 0.093
C2H4O Ethylene oxide rCO 1.425 1.517 0.092
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
HCNO fulminic acid rNO 1.199 1.290 0.091
BrF Bromine monofluoride rFBr 1.759 1.849 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.511 0.090
SF6 Sulfur Hexafluoride rSF 1.561 1.650 0.090
He2+ helium dimer cation rHeHe 1.081 1.170 0.089
CH3Br methyl bromide rCBr 1.934 2.023 0.089
AlH+ aluminum monohydride cation rHAl 1.602 1.689 0.088
CH2O2 Dioxirane rCO 1.388 1.475 0.087
AlN Aluminum nitride rNAl 1.786 1.873 0.086
SiO Silicon monoxide rSiO 1.510 1.595 0.085
FNO3 Fluorine nitrate rFO 1.409 1.494 0.085
CSe Carbon monoselenide rCSe 1.676 1.761 0.085
BrF5 bromine pentafluoride rFBr 1.689 1.774 0.084
PF phosphorus monofluoride rPF 1.593 1.677 0.084
NaH sodium hydride rNaH 1.887 1.971 0.084
NaH sodium hydride rNaH 1.887 1.971 0.084
PN Phosphorus mononitride rPN 1.491 1.575 0.084
CS carbon monosulfide rCS 1.535 1.619 0.084
MgCl2 Magnesium dichloride rMgCl 2.180 2.264 0.084
PF phosphorus monofluoride rPF 1.593 1.676 0.083
N2O Nitrous oxide rNO 1.184 1.267 0.083
CH3I methyl iodide rCI 2.136 2.219 0.083
NaBr Sodium Bromide rNaBr 2.502 2.584 0.082
HNO Nitrosyl hydride rNO 1.209 1.291 0.082
BeO beryllium oxide rBeO 1.331 1.413 0.082
BeO beryllium oxide rBeO 1.331 1.413 0.082
C3H6O Propylene oxide rCO 1.436 1.518 0.082
Si2H6 disilane rSiSi 2.320 2.401 0.081
NF2 Difluoroamino radical rNF 1.370 1.451 0.081
CH2Br2 dibromomethane rCBr 1.925 2.006 0.081
F3PO Phosphoryl fluoride rPF 1.524 1.605 0.081
SeO2 Selenium dioxide rSeO 1.607 1.688 0.081
OCS Carbonyl sulfide rCS 1.560 1.640 0.080
CH3PH2 Methyl phosphine rCP 1.858 1.938 0.080
SiN Silicon nitride rSiN 1.575 1.655 0.080
NH2OH hydroxylamine rNO 1.453 1.533 0.080
CHBr3 bromoform rCBr 1.924 2.003 0.079
CH3CHS Thioacetaldehyde rCS 1.610 1.689 0.079
LiH Lithium Hydride rLiH 1.595 1.673 0.078
CF3Br Bromotrifluoromethane rCBr 1.923 2.002 0.078
MgH+ magnesium monohydride cation rHMg 1.652 1.730 0.078
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.926 0.077
NO2 Nitrogen dioxide rNO 1.193 1.271 0.077
C4H6 1-Methylcyclopropene rCC 1.476 1.553 0.077
H2O2 Hydrogen peroxide rOO 1.475 1.551 0.076
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.518 0.076
C6H5NO2 Nitrobenzene rNO 1.223 1.299 0.076
LiBr Lithium Bromide rLiBr 2.170 2.246 0.076
NaCl Sodium Chloride rNaCl 2.361 2.436 0.075
C3H6O Oxetane rCO 1.446 1.521 0.075
PF3 Phosphorus trifluoride rPF 1.561 1.636 0.075
N2O3 Dinitrogen trioxide rNO 1.202 1.277 0.075
CH3NO3 Methyl nitrate rNO 1.205 1.280 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
C12H8 biphenylene rCC 1.524 1.449 -0.075
AlO Aluminum monoxide rAlO 1.618 1.693 0.075
NO Nitric oxide rNO 1.154 1.229 0.075
C2H3Br vinyl bromide rCBr 1.884 1.958 0.074
C2H5Br Ethyl bromide rCBr 1.950 2.024 0.074
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.426 0.073
H2CS Thioformaldehyde rCS 1.611 1.684 0.073
HNO3 Nitric acid rNO 1.211 1.284 0.073
HOF Hypofluorous acid rFO 1.442 1.514 0.072
SF4 Sulfur tetrafluoride rSF 1.646 1.718 0.072
F2 Fluorine diatomic rFF 1.412 1.483 0.072
FNO Nitrosyl fluoride rNO 1.136 1.207 0.071
CBr4 Carbon tetrabromide rCBr 1.942 2.013 0.071
CH3NO2 Methane, nitro- rNO 1.224 1.295 0.071
F3NO Nitrogen trifluoride oxide rNF 1.431 1.501 0.070
BeCl beryllium chloride rBeCl 1.797 1.867 0.070
N2O3 Dinitrogen trioxide rNO 1.142 1.211 0.069
MgH magnesium monohydride rMgH 1.730 1.799 0.069
F3NO Nitrogen trifluoride oxide rNO 1.158 1.227 0.069
CH3SiH3 methyl silane rSiC 1.869 1.937 0.068
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.936 0.068
C2H5N Aziridine rCN 1.475 1.543 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
AlH aluminum monohydride rAlH 1.648 1.715 0.067
GaH Gallium monohydride rHGa 1.663 1.730 0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.281 0.066
C3H4N2 1H-Pyrazole rNN 1.351 1.417 0.066
BrCN Cyanogen bromide rCBr 1.789 1.855 0.066
FNO3 Fluorine nitrate rNO 1.184 1.250 0.066
CP Carbon monophosphide rCP 1.562 1.628 0.065
HCS+ Thioformyl cation rCS 1.478 1.544 0.065
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.572 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
HI Hydrogen iodide rHI 1.609 1.674 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
BrF3 Bromine trifluoride rFBr 1.810 1.874 0.064
CH3ONO Methyl nitrite rNO 1.182 1.246 0.064
CF Fluoromethylidyne rCF 1.276 1.339 0.063
HNO2 Nitrous acid rNO 1.169 1.232 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
SiH3F monofluorosilane rSiF 1.595 1.658 0.063
BeS beryllium sulfide rBeS 1.742 1.804 0.063
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.483 0.063
C4H10O Methyl propyl ether rCO 1.408 1.471 0.063
C3H3NO Oxazole rCO 1.357 1.420 0.062
C3H3NO Isoxazole rCO 1.344 1.406 0.062
HCF Fluoromethylene rCF 1.305 1.367 0.062
C3H8O2 Methane, dimethoxy- rCO 1.382 1.444 0.062
NaOH sodium hydroxide rNaO 1.950 1.888 -0.062
CH3CH2SH ethanethiol rSH 1.322 1.383 0.061
Si(CH3)4 tetramethylsilane rSiC 1.875 1.936 0.061
AsN Arsenic mononitride rNAs 1.618 1.679 0.061
PF5 Phosphorus pentafluoride rPF 1.534 1.595 0.061
HPO HPO rPH 1.433 1.494 0.061
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.476 0.060
C4H8O Furan, tetrahydro- rCO 1.428 1.488 0.060
CS2 Carbon disulfide rCS 1.554 1.613 0.059
BH3NH3 borane ammonia rBN 1.645 1.704 0.059
N2H4 Hydrazine rNN 1.446 1.505 0.059
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.406 0.058
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
SiF silicon monofluoride rSiF 1.604 1.663 0.058
GaF Gallium monofluoride rFGa 1.774 1.716 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
HNO3 Nitric acid rNO 1.199 1.257 0.058
CH3NO3 Methyl nitrate rCO 1.437 1.495 0.058
CH3OCHO methyl formate rCO 1.334 1.391 0.057
CF2 Difluoromethylene rCF 1.297 1.355 0.057
CH3CH2O Ethoxy radical rCC 1.521 1.464 -0.057
OCSe Carbonyl selenide rCSe 1.709 1.766 0.057
CH2PH H2CPH rCP 1.673 1.730 0.057
CH2PH H2CPH rCP 1.673 1.730 0.057
FCN Cyanogen fluoride rCF 1.262 1.319 0.057
C4H4O Furan rCO 1.362 1.419 0.057
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.469 0.057
C3H3NO Oxazole rCO 1.370 1.426 0.057
CH3O Methoxy radical rCO 1.405 1.461 0.056
CH3ONO Methyl nitrite rCO 1.437 1.493 0.056
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.466 0.056
C3F8 perfluoropropane rCF 1.330 1.386 0.056
PH phosphorus monohydride rHP 1.418 1.474 0.056
CH3OCH3 Dimethyl ether rCO 1.411 1.467 0.056
C4H8O2 Ethyl acetate rCO 1.345 1.401 0.056
C4H10O Propane, 2-methoxy- rCO 1.422 1.478 0.056
SiF2 Silicon difluoride rFSi 1.590 1.645 0.055
ClNO Nitrosyl chloride rNO 1.139 1.194 0.055
SiH Silylidyne rSiH 1.520 1.575 0.055
CH3NO3 Methyl nitrate rNO 1.208 1.263 0.055
HCP HCP rCP 1.542 1.596 0.054
C3H7N Cyclopropylamine rCH 1.080 1.026 -0.054
C3H3NO Oxazole rCN 1.395 1.449 0.054
GeH germylidene rHGe 1.588 1.642 0.054
PH phosphorus monohydride rHP 1.418 1.472 0.054
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.466 0.054
BBr3 Boron tribromide rBBr 1.893 1.947 0.054
PH phosphorus monohydride rHP 1.420 1.474 0.054
C4H6 Cyclobutene rCC 1.566 1.619 0.053
CH3SH Methanethiol rSH 1.329 1.382 0.053
C4H10O Methyl propyl ether rCO 1.413 1.466 0.053
ClNO2 Nitryl chloride rNO 1.202 1.255 0.053
BF Boron monofluoride rBF 1.267 1.319 0.053
H2S Hydrogen sulfide rSH 1.328 1.380 0.052
C5H8O Cyclopentanone rCC 1.504 1.556 0.052
B2Cl4 Diboron tetrachloride rBCl 1.750 1.802 0.052
BS boron sulfide rBS 1.609 1.661 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
C2H6O2 1,2-Ethanediol rCO 1.420 1.472 0.052
PH phosphorus monohydride rHP 1.420 1.472 0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
C4H2O3 Maleic Anhydride rCO 1.386 1.438 0.052
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.432 0.052
PH phosphorus monohydride rPH 1.422 1.474 0.051
CaOH Calcium monohydroxide rHO 0.930 0.981 0.051
BCl3 Borane, trichloro- rBCl 1.742 1.793 0.051
BN boron nitride rBN 1.325 1.375 0.050
BN boron nitride rBN 1.325 1.375 0.050
HBr hydrogen bromide rHBr 1.414 1.465 0.050
LiCl- lithium chloride anion rLiCl 2.180 2.230 0.050
431 molecules.