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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 B3PW91/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.252 4.824
C12H8 biphenylene rCC 1.370 2.895 1.525
C12H8 biphenylene rCC 1.372 2.454 1.082
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.372 0.942
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Al2 Aluminum diatomic rAlAl 2.701 3.125 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.435 0.340
HClO4 perchloric acid rOCl 1.641 1.946 0.305
ClFO3 Perchloryl fluoride rFCl 1.598 1.885 0.287
HClO4 perchloric acid rOCl 1.404 1.687 0.283
ClFO3 Perchloryl fluoride rClO 1.400 1.673 0.273
HClO4 perchloric acid rOCl 1.414 1.677 0.263
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.280 0.250
CaCl calcium monochloride rClCa 2.437 2.682 0.245
OClO Chlorine dioxide rClO 1.470 1.714 0.244
SOCl2 thionyl chloride rSCl 2.076 2.313 0.237
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.299 0.223
ClS2 Sulfur chloride rSCl 2.071 2.291 0.220
Mg2 Magnesium diatomic rMgMg 3.891 3.672 -0.219
Mg2 Magnesium diatomic rMgMg 3.891 3.672 -0.219
Cl2+ chlorine diatomic cation rClCl 1.892 2.106 0.215
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
H2SO4 Sulfuric acid rSO 1.574 1.784 0.210
C2H6O2S Dimethyl sulfone rSO 1.431 1.637 0.206
Cl2 Chlorine diatomic rClCl 1.988 2.186 0.198
Cl2 Chlorine diatomic rClCl 1.988 2.186 0.198
S2Cl2 Disulfur dichloride rSCl 2.057 2.255 0.198
Cl3PO Phosphoryl chloride rPCl 1.989 2.185 0.196
Cu2 Copper dimer rCuCu 2.220 2.025 -0.195
SCl sulfur monochloride rSCl 1.975 2.169 0.194
SCl sulfur monochloride rSCl 1.975 2.169 0.194
SCl2 Sulfur dichloride rSCl 2.014 2.206 0.192
SCl2 Sulfur dichloride rSCl 2.014 2.206 0.192
S2Cl2 Disulfur dichloride rSS 1.931 2.123 0.192
SO3 Sulfur trioxide rSO 1.418 1.609 0.191
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.675 0.190
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.228 0.190
SSO Disulfur monoxide rSS 1.884 2.071 0.187
PCl5 Phosphorus pentachloride rPCl 2.020 2.207 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
H2S2 HSSH rSS 2.056 2.241 0.184
SF4 Sulfur tetrafluoride rSF 1.545 1.728 0.183
F2SO Thionyl Fluoride rFS 1.585 1.766 0.180
H2SO4 Sulfuric acid rSO 1.422 1.602 0.180
SO2F2 Sulfuryl fluoride rOS 1.405 1.584 0.179
PCl phosphorus chloride rPCl 2.018 2.196 0.178
BrCl Bromine monochloride rClBr 2.136 2.314 0.178
PCl3 Phosphorus trichloride rPCl 2.043 2.220 0.177
SO2 Sulfur dioxide rSO 1.432 1.606 0.174
NCl nitrogen monochloride rNCl 1.611 1.782 0.171
S8 Octasulfur rSS 2.059 2.230 0.171
SSO Disulfur monoxide rSO 1.456 1.627 0.171
BrF5 bromine pentafluoride rFBr 1.689 1.858 0.169
SF6 Sulfur Hexafluoride rSF 1.561 1.728 0.167
CaH Calcium monohydride rHCa 2.003 2.169 0.167
CaH Calcium monohydride rHCa 2.003 2.169 0.167
P4 Phosphorus tetramer rPP 2.210 2.376 0.166
SF5Cl sulfur chloropentafluoride rFS 1.576 1.741 0.165
Br2 Bromine diatomic rBrBr 2.281 2.446 0.165
SiCl Clorosilylidyne rSiCl 2.061 2.225 0.164
FO2 Dioxygen monofluoride rFO 1.649 1.812 0.163
ClF3 Chlorine trifluoride rFCl 1.697 1.858 0.162
PCl phosphorus chloride rPCl 2.018 2.178 0.161
S2 Sulfur diatomic rSS 1.889 2.050 0.161
F2SO Thionyl Fluoride rOS 1.413 1.571 0.159
ClS2 Sulfur chloride rSS 1.906 2.063 0.157
SO2Cl2 Sulfuryl chloride rSO 1.443 1.600 0.157
S2 Sulfur diatomic rSS 1.889 2.045 0.156
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
PF+ phosphorus monofluoride cation rFP 1.500 1.652 0.151
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
AlCl Aluminum monochloride rAlCl 2.130 2.279 0.149
SO Sulfur monoxide rSO 1.481 1.630 0.149
SO Sulfur monoxide rSO 1.481 1.630 0.149
SO Sulfur monoxide rSO 1.481 1.630 0.149
SO Sulfur monoxide rSO 1.481 1.630 0.149
Al2 Aluminum diatomic rAlAl 2.701 2.552 -0.149
SOCl2 thionyl chloride rSO 1.443 1.592 0.149
SiCl2 Dichlorosilylene rSiCl 2.076 2.224 0.148
SF2 sulfur difluoride rSF 1.587 1.735 0.148
F3PO Phosphoryl fluoride rPF 1.524 1.670 0.146
CaF Calcuium monofluoride rFCa 1.967 2.112 0.145
KCl Potassium Chloride rKCl 2.667 2.810 0.144
CCl carbon monochloride rCCl 1.649 1.790 0.141
BrO Bromine monoxide rOBr 1.718 1.858 0.140
PF3 Phosphorus trifluoride rPF 1.561 1.700 0.139
PO- phosphorus monoxide anion rOP 1.540 1.679 0.139
He2+ helium dimer cation rHeHe 1.081 1.220 0.139
S2+ sulfur dimer cation rSS 1.825 1.964 0.139
PO2 Phosphorus dioxide rPO 1.467 1.605 0.138
PF5 Phosphorus pentafluoride rPF 1.534 1.672 0.138
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.163 0.137
NCl nitrogen monochloride rNCl 1.611 1.748 0.137
SiH2Cl2 dichlorosilane rSiCl 2.033 2.169 0.136
SiH3Cl chlorosilane rSiCl 2.051 2.186 0.136
SiHCl3 Trichlorosilane rSiCl 2.020 2.155 0.135
SF4 Sulfur tetrafluoride rSF 1.646 1.781 0.135
HOCl hypochlorous acid rClO 1.691 1.826 0.135
SF Monosulfur monofluoride rSF 1.599 1.734 0.134
Cl2O Dichlorine monoxide rClO 1.696 1.829 0.133
BrF3 Bromine trifluoride rFBr 1.721 1.853 0.132
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.935 0.132
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.913 0.132
CCl2 dichloromethylene rCCl 1.711 1.843 0.132
SO Sulfur monoxide rOS 1.500 1.631 0.131
SO Sulfur monoxide rOS 1.500 1.631 0.131
ClF Chlorine monofluoride rFCl 1.628 1.760 0.131
Si2 Silicon diatomic rSiSi 2.246 2.115 -0.131
PF phosphorus monofluoride rPF 1.593 1.723 0.131
PBr3 Phosphorus tribromide rPBr 2.220 2.351 0.130
SO Sulfur monoxide rOS 1.500 1.630 0.130
SO Sulfur monoxide rOS 1.500 1.630 0.130
SO Sulfur monoxide rOS 1.500 1.630 0.130
SO Sulfur monoxide rOS 1.500 1.630 0.130
ClNO2 Nitryl chloride rNCl 1.840 1.969 0.129
SO+ sulfur monoxide cation rOS 1.424 1.552 0.128
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.147 0.128
PF phosphorus monofluoride rPF 1.593 1.720 0.127
P2H4 H2PPH2 rPP 2.219 2.343 0.124
Cl3PO Phosphoryl chloride rPO 1.455 1.577 0.122
PS phosphorus sulfide rPS 1.900 2.021 0.121
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.909 0.119
F3PO Phosphoryl fluoride rPO 1.436 1.555 0.119
GeCl Germanium monochloride rClGe 2.164 2.281 0.117
As4 Arsenic tetramer rAsAs 2.435 2.551 0.116
PO Phosphorus monoxide rPO 1.476 1.591 0.115
CaOH Calcium monohydroxide rOCa 1.976 2.091 0.115
BrF5 bromine pentafluoride rFBr 1.774 1.888 0.114
SiF silicon monofluoride rSiF 1.604 1.718 0.113
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.926 0.113
SiF2 Silicon difluoride rFSi 1.590 1.702 0.112
PF5 Phosphorus pentafluoride rPF 1.577 1.689 0.112
Si2 Silicon diatomic rSiSi 2.246 2.358 0.112
SeS Selenium monosulfide rSSe 2.037 2.148 0.111
SiH3F monofluorosilane rSiF 1.595 1.704 0.110
CH3CH2O Ethoxy radical rCC 1.521 1.412 -0.109
CO Carbon monoxide rCO 1.128 1.237 0.109
KBr Potassium Bromide rKBr 2.821 2.927 0.106
AlCl3 Aluminum trichloride rAlCl 2.060 2.166 0.106
BrF3 Bromine trifluoride rFBr 1.810 1.915 0.105
K2 Potassium dimer rKK 3.905 4.010 0.105
NS Mononitrogen monosulfide rNS 1.497 1.601 0.104
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.884 0.104
MgCl magnesium monochloride rMgCl 2.199 2.303 0.104
P2+ phosphorus dimer cation rPP 1.986 2.089 0.103
Se2 Selenium diatomic rSeSe 2.166 2.268 0.102
C2H6O2S Dimethyl sulfone rCS 1.777 1.878 0.101
PCl5 Phosphorus pentachloride rPCl 2.214 2.314 0.100
SiS silicon monosulfide rSiS 1.929 2.028 0.099
HOBr Hypobromous acid rBrO 1.834 1.932 0.098
HOBr Hypobromous acid rBrO 1.834 1.932 0.098
CH3COCl Acetyl Chloride rCCl 1.798 1.895 0.097
Se2 Selenium diatomic rSeSe 2.166 2.263 0.097
Li2 Lithium diatomic rLiLi 2.673 2.770 0.097
SiF4 Silicon tetrafluoride rSiF 1.554 1.651 0.097
Li2 Lithium diatomic rLiLi 2.673 2.770 0.097
CH3CH2Cl Ethyl chloride rCCl 1.789 1.885 0.097
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.863 0.097
C2H4S Thiirane rCS 1.815 1.911 0.096
BrF Bromine monofluoride rFBr 1.759 1.854 0.095
C12H8 biphenylene rCC 1.524 1.429 -0.095
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.893 0.094
HPO HPO rPO 1.512 1.605 0.093
GaCl Gallium monochloride rClGa 2.202 2.294 0.093
GeCl2 Germanium dichloride rClGe 2.186 2.279 0.093
CHF2Cl difluorochloromethane rCCl 1.747 1.839 0.092
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.886 0.092
CH2FCl fluorochloromethane rCCl 1.762 1.854 0.092
C6H5Cl chlorobenzene rCCl 1.725 1.816 0.091
BCl boron monochloride rBCl 1.719 1.810 0.090
KF Potassium Fluoride rKF 2.171 2.261 0.090
C2Cl2 dichloroacetylene rCCl 1.612 1.702 0.090
AlS Aluminum sulfide rAlS 2.029 2.119 0.090
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.882 0.089
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.878 0.088
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.855 0.088
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.862 0.086
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.885 0.086
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.889 0.085
SeO Selenium monoxide rSeO 1.639 1.725 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.085
SeO2 Selenium dioxide rSeO 1.607 1.691 0.084
SeO Selenium monoxide rSeO 1.639 1.724 0.084
Ne2+ Neon dimer cation rNeNe 1.765 1.849 0.084
AlN Aluminum nitride rNAl 1.786 1.870 0.084
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.900 0.084
CH2Cl chloromethyl radical rCCl 1.691 1.774 0.083
CH2Cl chloromethyl radical rCCl 1.691 1.774 0.083
CH2CHCl Ethene, chloro- rCCl 1.726 1.809 0.083
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.793 0.083
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.811 0.083
KH Potassium hydride rHK 2.243 2.326 0.083
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.902 0.083
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.881 0.083
SiO Silicon monoxide rSiO 1.510 1.592 0.082
CF2Cl2 difluorodichloromethane rCCl 1.744 1.826 0.082
LiCl lithium chloride rLiCl 2.021 2.102 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
CH3CH2SH ethanethiol rCS 1.820 1.901 0.081
P2 Phosphorus diatomic rPP 1.893 1.974 0.081
P2 Phosphorus diatomic rPP 1.893 1.974 0.081
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.799 0.081
ClNO Nitrosyl chloride rNCl 1.975 2.055 0.080
C3H7SH 1-Propanethiol rCS 1.820 1.900 0.080
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.814 0.079
FNO3 Fluorine nitrate rNO 1.507 1.586 0.079
C5H6S Thiophene, 3-methyl- rCS 1.714 1.793 0.079
C4H4S Thiophene rCS 1.714 1.792 0.078
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.888 0.077
CCl2O Phosgene rCCl 1.737 1.813 0.077
CH3Cl Methyl chloride rCCl 1.785 1.862 0.077
AlF Aluminum monofluoride rAlF 1.654 1.731 0.076
N2F2 (Z)-Difluorodiazene rNF 1.384 1.460 0.076
CuO Copper Monoxide rCuO 1.724 1.648 -0.076
AlO Aluminum monoxide rAlO 1.618 1.693 0.075
C3H6S Thietane rCS 1.847 1.922 0.075
BeCl2 Beryllium chloride rBeCl 1.750 1.824 0.074
NF3 Nitrogen trifluoride rNF 1.365 1.439 0.074
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.506 -0.074
Be2 Beryllium diatomic rBeBe 2.460 2.533 0.073
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.838 0.073
CH3SCH3 Dimethyl sulfide rCS 1.802 1.874 0.072
LiO lithium oxide rLiO 1.688 1.616 -0.072
CH3S thiomethoxy rCS 1.791 1.863 0.072
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.882 0.072
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.876 0.072
CHCl3 Chloroform rCCl 1.762 1.833 0.071
CHClCCl2 Trichloroethylene rCCl 1.720 1.791 0.071
CCl4 Carbon tetrachloride rCCl 1.767 1.837 0.070
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.877 0.070
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.786 0.069
CH2Cl2 Methylene chloride rCCl 1.772 1.841 0.069
C4H8S Thiophene, tetrahydro- rCS 1.835 1.903 0.068
HCF Fluoromethylene rCF 1.305 1.373 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
CHClCCl2 Trichloroethylene rCCl 1.714 1.781 0.067
CF Fluoromethylidyne rCF 1.276 1.344 0.067
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.831 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
B2 Boron diatomic rBB 1.590 1.656 0.066
NS+ nitrogen sulfide cation rNS 1.440 1.506 0.066
ClCN chlorocyanogen rCCl 1.629 1.695 0.066
CH3SH Methanethiol rCS 1.818 1.884 0.066
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.817 0.065
CF2 Difluoromethylene rCF 1.297 1.363 0.065
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.486 0.065
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.913 0.064
CH3OCl methyl hypochlorite rCO 1.389 1.453 0.064
F2O Difluorine monoxide rFO 1.405 1.469 0.064
FO Oxygen monofluoride rFO 1.354 1.418 0.064
MgCl2 Magnesium dichloride rMgCl 2.180 2.243 0.063
C2H5Br Ethyl bromide rCBr 1.950 2.013 0.063
MgS magnesium sulfide rMgS 2.143 2.205 0.063
CHClCCl2 Trichloroethylene rCCl 1.712 1.775 0.063
NF nitrogen fluoride rNF 1.317 1.380 0.063
AlH aluminum monohydride rAlH 1.648 1.709 0.062
AsF Arsenic monofluoride rFAs 1.736 1.797 0.061
CS carbon monosulfide rCS 1.535 1.595 0.060
CH2O2 Dioxirane rOO 1.516 1.576 0.060
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.474 0.060
CH3Br methyl bromide rCBr 1.934 1.994 0.060
HPO HPO rPH 1.433 1.493 0.060
BF Boron monofluoride rBF 1.267 1.326 0.060
C2Cl4 Tetrachloroethylene rCCl 1.718 1.778 0.060
CH3COF Acetyl fluoride rCF 1.348 1.408 0.060
AlN Aluminum nitride rNAl 1.786 1.727 -0.059
PN Phosphorus mononitride rPN 1.491 1.550 0.059
CH3CHS Thioacetaldehyde rCS 1.610 1.669 0.059
Ne2 Neon dimer rNeNe 3.100 3.159 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
AsF Arsenic monofluoride rFAs 1.736 1.794 0.058
H2O3 Hydrogen trioxide rOO 1.428 1.486 0.058
HCF Fluoromethylene rCF 1.305 1.363 0.058
C3F8 perfluoropropane rCF 1.330 1.387 0.057
CuF Copper monofluoride rCuF 1.745 1.687 -0.057
C2H4O Ethylene oxide rCO 1.425 1.482 0.057
BC boron monocarbide rBC 1.491 1.435 -0.056
BeCl beryllium chloride rBeCl 1.797 1.853 0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
F3NO Nitrogen trifluoride oxide rNF 1.431 1.487 0.056
N2H4 Hydrazine rNN 1.446 1.390 -0.056
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
CH3PH2 Methyl phosphine rCP 1.858 1.913 0.055
SiN Silicon nitride rSiN 1.575 1.630 0.055
NaCl Sodium Chloride rNaCl 2.361 2.416 0.055
CH3NO3 Methyl nitrate rNO 1.402 1.457 0.055
SiH Silylidyne rSiH 1.520 1.575 0.055
BBr Boron monobromide rBBr 1.888 1.942 0.054
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
FNO3 Fluorine nitrate rFO 1.409 1.462 0.053
HFCO formyl fluoride rCF 1.338 1.391 0.053
SiH+ silicon monohydride cation rHSi 1.504 1.557 0.053
C2F6 hexafluoroethane rCF 1.320 1.373 0.053
HO2 Hydroperoxy radical rOO 1.331 1.383 0.053
C3H6O Propylene oxide rCO 1.436 1.489 0.053
C3H3NO Isoxazole rNO 1.399 1.451 0.052
NO- nitric oxide anion rNO 1.258 1.310 0.052
C3H8O2 1,3-Propanediol rCO 1.410 1.462 0.052
PH phosphorus monohydride rHP 1.418 1.469 0.051
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.380 0.051
CH2F2 Methane, difluoro- rCF 1.351 1.402 0.051
CF2O Carbonic difluoride rCF 1.312 1.363 0.051
CH2O2 Dioxirane rCO 1.388 1.438 0.051
PH phosphorus monohydride rHP 1.418 1.468 0.050
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
BeF Beryllium monofluoride rBeF 1.361 1.411 0.050
315 molecules.