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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 B3LYP/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.266 4.838
C12H8 biphenylene rCC 1.370 2.897 1.527
C12H8 biphenylene rCC 1.372 2.457 1.085
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.381 0.951
Al2 Aluminum diatomic rAlAl 2.701 3.153 0.452
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
C4H8O2 1,3-Dioxane rCH 1.095 1.441 0.346
HClO4 perchloric acid rOCl 1.641 1.963 0.322
HClO4 perchloric acid rOCl 1.404 1.702 0.298
ClFO3 Perchloryl fluoride rFCl 1.598 1.896 0.298
ClFO3 Perchloryl fluoride rClO 1.400 1.687 0.287
HClO4 perchloric acid rOCl 1.414 1.692 0.278
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.304 0.273
Mg2 Magnesium diatomic rMgMg 3.891 4.154 0.264
Mg2 Magnesium diatomic rMgMg 3.891 4.154 0.264
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
SOCl2 thionyl chloride rSCl 2.076 2.334 0.258
OClO Chlorine dioxide rClO 1.470 1.727 0.257
CaCl calcium monochloride rClCa 2.437 2.688 0.252
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.325 0.249
ClS2 Sulfur chloride rSCl 2.071 2.314 0.243
Cl2+ chlorine diatomic cation rClCl 1.892 2.124 0.233
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
H2SO4 Sulfuric acid rSO 1.574 1.794 0.220
S2Cl2 Disulfur dichloride rSCl 2.057 2.274 0.217
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
Cl3PO Phosphoryl chloride rPCl 1.989 2.203 0.214
C2H6O2S Dimethyl sulfone rSO 1.431 1.644 0.213
SCl sulfur monochloride rSCl 1.975 2.187 0.212
SCl sulfur monochloride rSCl 1.975 2.187 0.212
SCl2 Sulfur dichloride rSCl 2.014 2.225 0.211
SCl2 Sulfur dichloride rSCl 2.014 2.225 0.211
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
S2Cl2 Disulfur dichloride rSS 1.931 2.139 0.208
PCl5 Phosphorus pentachloride rPCl 2.020 2.227 0.207
H2S2 HSSH rSS 2.056 2.262 0.205
SSO Disulfur monoxide rSS 1.884 2.087 0.203
SO3 Sulfur trioxide rSO 1.418 1.616 0.199
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.684 0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
BrCl Bromine monochloride rClBr 2.136 2.333 0.197
PCl3 Phosphorus trichloride rPCl 2.043 2.236 0.193
PCl phosphorus chloride rPCl 2.018 2.210 0.193
Cu2 Copper dimer rCuCu 2.220 2.029 -0.191
S8 Octasulfur rSS 2.059 2.249 0.190
SF4 Sulfur tetrafluoride rSF 1.545 1.733 0.188
H2SO4 Sulfuric acid rSO 1.422 1.609 0.187
F2SO Thionyl Fluoride rFS 1.585 1.772 0.187
SO2F2 Sulfuryl fluoride rOS 1.405 1.592 0.187
FO2 Dioxygen monofluoride rFO 1.649 1.834 0.185
P4 Phosphorus tetramer rPP 2.210 2.394 0.184
Br2 Bromine diatomic rBrBr 2.281 2.465 0.184
NCl nitrogen monochloride rNCl 1.611 1.793 0.183
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
BrF5 bromine pentafluoride rFBr 1.689 1.868 0.179
PCl phosphorus chloride rPCl 2.018 2.195 0.178
SSO Disulfur monoxide rSO 1.456 1.633 0.177
SiCl Clorosilylidyne rSiCl 2.061 2.238 0.177
S2 Sulfur diatomic rSS 1.889 2.064 0.175
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.174
SF5Cl sulfur chloropentafluoride rFS 1.576 1.749 0.173
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
S2 Sulfur diatomic rSS 1.889 2.060 0.171
ClS2 Sulfur chloride rSS 1.906 2.076 0.170
CaH Calcium monohydride rHCa 2.003 2.173 0.170
CaH Calcium monohydride rHCa 2.003 2.173 0.170
ClO Monochlorine monoxide rClO 1.596 1.762 0.166
ClO Monochlorine monoxide rClO 1.596 1.762 0.166
F2SO Thionyl Fluoride rOS 1.413 1.576 0.164
SO2Cl2 Sulfuryl chloride rSO 1.443 1.607 0.164
SiCl2 Dichlorosilylene rSiCl 2.076 2.237 0.161
SO Sulfur monoxide rSO 1.481 1.638 0.157
SO Sulfur monoxide rSO 1.481 1.638 0.157
AlCl Aluminum monochloride rAlCl 2.130 2.287 0.157
SO Sulfur monoxide rSO 1.481 1.637 0.156
SO Sulfur monoxide rSO 1.481 1.637 0.156
SO Sulfur monoxide rSO 1.481 1.637 0.156
SO Sulfur monoxide rSO 1.481 1.637 0.156
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.958 0.155
SF2 sulfur difluoride rSF 1.587 1.742 0.155
PF+ phosphorus monofluoride cation rFP 1.500 1.654 0.154
SOCl2 thionyl chloride rSO 1.443 1.597 0.154
CCl carbon monochloride rCCl 1.649 1.803 0.154
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.933 0.152
BrO Bromine monoxide rOBr 1.718 1.869 0.152
S2+ sulfur dimer cation rSS 1.825 1.976 0.151
NCl nitrogen monochloride rNCl 1.611 1.761 0.151
CaF Calcuium monofluoride rFCa 1.967 2.118 0.151
KCl Potassium Chloride rKCl 2.667 2.817 0.150
HOCl hypochlorous acid rClO 1.691 1.840 0.149
ClNO2 Nitryl chloride rNCl 1.840 1.989 0.149
PBr3 Phosphorus tribromide rPBr 2.220 2.369 0.149
F3PO Phosphoryl fluoride rPF 1.524 1.673 0.149
SiH3Cl chlorosilane rSiCl 2.051 2.199 0.149
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.174 0.148
Cl2O Dichlorine monoxide rClO 1.696 1.843 0.147
SiH2Cl2 dichlorosilane rSiCl 2.033 2.180 0.147
SiHCl3 Trichlorosilane rSiCl 2.020 2.166 0.146
P2H4 H2PPH2 rPP 2.219 2.365 0.146
CCl2 dichloromethylene rCCl 1.711 1.856 0.144
PO- phosphorus monoxide anion rOP 1.540 1.684 0.144
PO2 Phosphorus dioxide rPO 1.467 1.609 0.142
BrF3 Bromine trifluoride rFBr 1.721 1.863 0.142
SF4 Sulfur tetrafluoride rSF 1.646 1.788 0.142
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.932 0.142
PF3 Phosphorus trifluoride rPF 1.561 1.703 0.142
ClF Chlorine monofluoride rFCl 1.628 1.770 0.141
SF Monosulfur monofluoride rSF 1.599 1.740 0.141
PF5 Phosphorus pentafluoride rPF 1.534 1.675 0.141
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.158 0.139
SO Sulfur monoxide rOS 1.500 1.638 0.138
SO Sulfur monoxide rOS 1.500 1.638 0.138
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.950 0.137
SO Sulfur monoxide rOS 1.500 1.637 0.137
SO Sulfur monoxide rOS 1.500 1.637 0.137
SO Sulfur monoxide rOS 1.500 1.637 0.137
SO Sulfur monoxide rOS 1.500 1.637 0.137
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
As4 Arsenic tetramer rAsAs 2.435 2.569 0.134
PF phosphorus monofluoride rPF 1.593 1.726 0.134
GeCl Germanium monochloride rClGe 2.164 2.297 0.133
PS phosphorus sulfide rPS 1.900 2.031 0.131
PF phosphorus monofluoride rPF 1.593 1.723 0.131
SeS Selenium monosulfide rSSe 2.037 2.164 0.128
Cl3PO Phosphoryl chloride rPO 1.455 1.580 0.125
BrF5 bromine pentafluoride rFBr 1.774 1.897 0.123
Si2 Silicon diatomic rSiSi 2.246 2.369 0.123
F3PO Phosphoryl fluoride rPO 1.436 1.558 0.122
Al2 Aluminum diatomic rAlAl 2.701 2.579 -0.122
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.902 0.122
CaOH Calcium monohydroxide rOCa 1.976 2.096 0.120
PCl5 Phosphorus pentachloride rPCl 2.214 2.334 0.120
Se2 Selenium diatomic rSeSe 2.166 2.286 0.120
CH3COCl Acetyl Chloride rCCl 1.798 1.916 0.118
Si2 Silicon diatomic rSiSi 2.246 2.128 -0.118
PO Phosphorus monoxide rPO 1.476 1.594 0.118
PO Phosphorus monoxide rPO 1.476 1.594 0.118
C2H6O2S Dimethyl sulfone rCS 1.777 1.893 0.116
BrF3 Bromine trifluoride rFBr 1.810 1.926 0.116
C2H4S Thiirane rCS 1.815 1.931 0.116
PF5 Phosphorus pentafluoride rPF 1.577 1.692 0.115
Se2 Selenium diatomic rSeSe 2.166 2.281 0.115
CH3CH2Cl Ethyl chloride rCCl 1.789 1.903 0.115
P2+ phosphorus dimer cation rPP 1.986 2.100 0.114
CO Carbon monoxide rCO 1.128 1.242 0.113
SiF silicon monofluoride rSiF 1.604 1.718 0.113
SiF2 Silicon difluoride rFSi 1.590 1.703 0.113
KBr Potassium Bromide rKBr 2.821 2.933 0.112
AlCl3 Aluminum trichloride rAlCl 2.060 2.172 0.112
HOBr Hypobromous acid rBrO 1.834 1.946 0.112
HOBr Hypobromous acid rBrO 1.834 1.946 0.112
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.877 0.111
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.905 0.111
SiH3F monofluorosilane rSiF 1.595 1.704 0.110
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
GeCl2 Germanium dichloride rClGe 2.186 2.295 0.109
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.901 0.108
CH2FCl fluorochloromethane rCCl 1.762 1.870 0.108
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.907 0.108
GaCl Gallium monochloride rClGa 2.202 2.309 0.107
MgCl magnesium monochloride rMgCl 2.199 2.306 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.896 0.106
SiS silicon monosulfide rSiS 1.929 2.036 0.106
CHF2Cl difluorochloromethane rCCl 1.747 1.853 0.106
C6H5Cl chlorobenzene rCCl 1.725 1.831 0.106
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.881 0.105
BrF Bromine monofluoride rFBr 1.759 1.864 0.105
AlS Aluminum sulfide rAlS 2.029 2.133 0.104
CH3CH2O Ethoxy radical rCC 1.521 1.418 -0.103
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.901 0.102
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.900 0.102
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.869 0.102
C2Cl2 dichloroacetylene rCCl 1.612 1.711 0.100
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.903 0.099
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.918 0.099
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.915 0.099
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.826 0.098
ClNO Nitrosyl chloride rNCl 1.975 2.073 0.098
CH2CHCl Ethene, chloro- rCCl 1.726 1.824 0.098
SiF4 Silicon tetrafluoride rSiF 1.554 1.652 0.098
KF Potassium Fluoride rKF 2.171 2.269 0.097
CH3CH2SH ethanethiol rCS 1.820 1.916 0.096
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.806 0.096
HPO HPO rPO 1.512 1.608 0.096
BCl boron monochloride rBCl 1.719 1.815 0.095
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.813 0.095
C3H7SH 1-Propanethiol rCS 1.820 1.915 0.095
CF2Cl2 difluorodichloromethane rCCl 1.744 1.839 0.095
FNO3 Fluorine nitrate rNO 1.507 1.602 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.786 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.786 0.095
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.829 0.094
CH3Cl Methyl chloride rCCl 1.785 1.878 0.093
SeO Selenium monoxide rSeO 1.639 1.732 0.093
SeO Selenium monoxide rSeO 1.639 1.732 0.093
CCl2O Phosgene rCCl 1.737 1.829 0.093
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.903 0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
SeO2 Selenium dioxide rSeO 1.607 1.699 0.092
C5H6S Thiophene, 3-methyl- rCS 1.714 1.804 0.090
C3H6S Thietane rCS 1.847 1.937 0.090
C4H4S Thiophene rCS 1.714 1.803 0.089
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.896 0.089
P2 Phosphorus diatomic rPP 1.893 1.982 0.088
P2 Phosphorus diatomic rPP 1.893 1.982 0.088
N2F2 (Z)-Difluorodiazene rNF 1.384 1.471 0.087
CH3S thiomethoxy rCS 1.791 1.878 0.087
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.851 0.086
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.896 0.086
CH3SCH3 Dimethyl sulfide rCS 1.802 1.888 0.086
C12H8 biphenylene rCC 1.432 1.517 0.085
NaK Sodium Potassium rNaK 3.589 3.504 -0.085
AlN Aluminum nitride rNAl 1.786 1.872 0.085
CHClCCl2 Trichloroethylene rCCl 1.720 1.805 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.085
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.889 0.085
CHCl3 Chloroform rCCl 1.762 1.846 0.084
SiO Silicon monoxide rSiO 1.510 1.593 0.083
CCl4 Carbon tetrachloride rCCl 1.767 1.850 0.083
C4H8S Thiophene, tetrahydro- rCS 1.835 1.918 0.083
NF3 Nitrogen trifluoride rNF 1.365 1.447 0.082
CH2Cl2 Methylene chloride rCCl 1.772 1.855 0.082
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.799 0.082
C2H5Br Ethyl bromide rCBr 1.950 2.032 0.082
CHClCCl2 Trichloroethylene rCCl 1.714 1.795 0.081
Be2 Beryllium diatomic rBeBe 2.460 2.541 0.081
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.845 0.081
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.930 0.081
AlO Aluminum monoxide rAlO 1.618 1.698 0.080
CH3SH Methanethiol rCS 1.818 1.898 0.080
KH Potassium hydride rHK 2.243 2.322 0.080
LiO lithium oxide rLiO 1.688 1.609 -0.080
Ne2+ Neon dimer cation rNeNe 1.765 1.845 0.080
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.830 0.078
CH3Br methyl bromide rCBr 1.934 2.012 0.078
BeCl2 Beryllium chloride rBeCl 1.750 1.827 0.077
ClCN chlorocyanogen rCCl 1.629 1.704 0.075
AlF Aluminum monofluoride rAlF 1.654 1.730 0.075
CHClCCl2 Trichloroethylene rCCl 1.712 1.787 0.075
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.489 0.075
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.495 0.074
CuO Copper Monoxide rCuO 1.724 1.650 -0.074
CH2O2 Dioxirane rOO 1.516 1.589 0.073
C2Cl4 Tetrachloroethylene rCCl 1.718 1.791 0.073
HCF Fluoromethylene rCF 1.305 1.377 0.072
F2O Difluorine monoxide rFO 1.405 1.477 0.072
FO Oxygen monofluoride rFO 1.354 1.426 0.072
LiCl lithium chloride rLiCl 2.021 2.092 0.072
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.509 -0.071
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
MgS magnesium sulfide rMgS 2.143 2.213 0.071
CF2 Difluoromethylene rCF 1.297 1.368 0.070
CF Fluoromethylidyne rCF 1.276 1.346 0.070
CF2 Difluoromethylene rCF 1.297 1.367 0.070
NS+ nitrogen sulfide cation rNS 1.440 1.510 0.070
NF nitrogen fluoride rNF 1.317 1.387 0.070
H2O3 Hydrogen trioxide rOO 1.428 1.497 0.069
CH3NO3 Methyl nitrate rNO 1.402 1.470 0.068
C3H3NO Isoxazole rNO 1.399 1.466 0.067
CH3PH2 Methyl phosphine rCP 1.858 1.924 0.066
F3NO Nitrogen trifluoride oxide rNF 1.431 1.497 0.066
AsF Arsenic monofluoride rFAs 1.736 1.801 0.065
C2H4O Ethylene oxide rCO 1.425 1.491 0.065
C2H3Br vinyl bromide rCBr 1.884 1.949 0.065
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.468 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
CH3COF Acetyl fluoride rCF 1.348 1.412 0.064
B2 Boron diatomic rBB 1.590 1.654 0.064
CH3CHS Thioacetaldehyde rCS 1.610 1.674 0.064
MgCl2 Magnesium dichloride rMgCl 2.180 2.244 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
HO2 Hydroperoxy radical rOO 1.331 1.394 0.064
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
CS carbon monosulfide rCS 1.535 1.598 0.063
C4H5NO 3-Methylisoxazole rNO 1.403 1.466 0.063
CH3ONO Methyl nitrite rNO 1.398 1.460 0.062
HPO HPO rPH 1.433 1.495 0.062
FNO3 Fluorine nitrate rFO 1.409 1.471 0.062
C3F8 perfluoropropane rCF 1.330 1.392 0.062
PN Phosphorus mononitride rPN 1.491 1.552 0.061
BBr Boron monobromide rBBr 1.888 1.949 0.061
C3H6O Propylene oxide rCO 1.436 1.497 0.061
HCF Fluoromethylene rCF 1.305 1.365 0.060
HNO2 Nitrous acid rNO 1.442 1.502 0.060
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
AlH aluminum monohydride rAlH 1.648 1.707 0.059
C3H8O2 1,3-Propanediol rCO 1.410 1.469 0.059
CH3CHNOH Acetaldoxime rNO 1.408 1.467 0.059
CHBr3 bromoform rCBr 1.924 1.983 0.059
AlH+ aluminum monohydride cation rHAl 1.602 1.661 0.059
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
CuF Copper monofluoride rCuF 1.745 1.687 -0.058
NO- nitric oxide anion rNO 1.258 1.316 0.058
HOF Hypofluorous acid rFO 1.442 1.500 0.058
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
HFCO formyl fluoride rCF 1.338 1.395 0.057
SiN Silicon nitride rSiN 1.575 1.632 0.057
BeCl beryllium chloride rBeCl 1.797 1.854 0.057
BF Boron monofluoride rBF 1.267 1.324 0.057
NF nitrogen fluoride rNF 1.317 1.374 0.057
BC boron monocarbide rBC 1.491 1.434 -0.057
CH2O2 Dioxirane rCO 1.388 1.444 0.057
C2F6 hexafluoroethane rCF 1.320 1.377 0.057
HNO3 Nitric acid rNO 1.406 1.462 0.056
H2O2 Hydrogen peroxide rOO 1.475 1.531 0.056
F2 Fluorine diatomic rFF 1.412 1.468 0.056
AlN Aluminum nitride rNAl 1.786 1.731 -0.056
NO- nitric oxide anion rNO 1.258 1.314 0.056
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.383 0.055
CH2F2 Methane, difluoro- rCF 1.351 1.406 0.055
OCS Carbonyl sulfide rCS 1.560 1.615 0.055
CF2O Carbonic difluoride rCF 1.312 1.367 0.055
SiH Silylidyne rSiH 1.520 1.575 0.055
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.407 0.054
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.486 0.054
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.461 0.054
PH phosphorus monohydride rHP 1.418 1.472 0.054
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.496 0.054
C4H6 1-Methylcyclopropene rCC 1.476 1.529 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.393 0.053
SiH+ silicon monohydride cation rHSi 1.504 1.557 0.053
C3H8O2 Methane, dimethoxy- rCO 1.382 1.435 0.053
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.416 0.052
PH phosphorus monohydride rHP 1.418 1.470 0.052
CF4 Carbon tetrafluoride rCF 1.315 1.367 0.052
PH phosphorus monohydride rHP 1.420 1.472 0.052
H2CS Thioformaldehyde rCS 1.611 1.663 0.052
C3H6O Oxetane rCO 1.446 1.498 0.052
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.371 0.052
NF2 Difluoroamino radical rNF 1.370 1.421 0.051
CH3SH Methanethiol rSH 1.329 1.380 0.051
K2 Potassium dimer rKK 3.905 3.956 0.051
FCN Cyanogen fluoride rCF 1.262 1.313 0.051
CH3F Methyl fluoride rCF 1.383 1.434 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
FNO Nitrosyl fluoride rNF 1.512 1.563 0.051
H2S Hydrogen sulfide rSH 1.328 1.379 0.051
CHF3 Methane, trifluoro- rCF 1.332 1.383 0.051
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.918 0.050
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.470 0.050
PH phosphorus monohydride rHP 1.420 1.470 0.050
ZnS Zinc sulfide rSZn 2.046 2.096 0.050
355 molecules.