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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 mPW1PW91/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.242 4.814
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.450 1.078
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.366 0.936
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
C4H6O2 2,3-Butanedione rCH 1.114 1.528 0.414
Al2 Aluminum diatomic rAlAl 2.701 3.115 0.413
C4H8O2 1,3-Dioxane rCH 1.095 1.431 0.336
HClO4 perchloric acid rOCl 1.641 1.921 0.280
HClO4 perchloric acid rOCl 1.404 1.684 0.280
ClFO3 Perchloryl fluoride rClO 1.400 1.669 0.269
ClFO3 Perchloryl fluoride rFCl 1.598 1.867 0.269
FO2 Dioxygen monofluoride rFO 1.649 1.913 0.264
HClO4 perchloric acid rOCl 1.414 1.674 0.260
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
CaCl calcium monochloride rClCa 2.437 2.677 0.240
OClO Chlorine dioxide rClO 1.470 1.707 0.237
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.264 0.234
Mg2 Magnesium diatomic rMgMg 3.891 3.659 -0.231
Mg2 Magnesium diatomic rMgMg 3.891 3.659 -0.231
SOCl2 thionyl chloride rSCl 2.076 2.299 0.223
ClS2 Sulfur chloride rSCl 2.071 2.276 0.205
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.281 0.205
Cl2+ chlorine diatomic cation rClCl 1.892 2.096 0.205
SO2F2 Sulfuryl fluoride rFS 1.530 1.734 0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
H2SO4 Sulfuric acid rSO 1.574 1.770 0.196
S2Cl2 Disulfur dichloride rSS 1.931 2.124 0.193
Cu2 Copper dimer rCuCu 2.220 2.028 -0.192
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.190
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.190
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.674 0.189
SCl sulfur monochloride rSCl 1.975 2.163 0.188
SCl sulfur monochloride rSCl 1.975 2.163 0.188
Cl3PO Phosphoryl chloride rPCl 1.989 2.175 0.186
SO3 Sulfur trioxide rSO 1.418 1.603 0.185
S2Cl2 Disulfur dichloride rSCl 2.057 2.242 0.185
SCl2 Sulfur dichloride rSCl 2.014 2.198 0.184
SCl2 Sulfur dichloride rSCl 2.014 2.198 0.184
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.220 0.182
SSO Disulfur monoxide rSS 1.884 2.061 0.177
PCl5 Phosphorus pentachloride rPCl 2.020 2.197 0.177
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
H2S2 HSSH rSS 2.056 2.233 0.176
SO2F2 Sulfuryl fluoride rOS 1.405 1.580 0.175
SF4 Sulfur tetrafluoride rSF 1.545 1.720 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.174
PCl phosphorus chloride rPCl 2.018 2.190 0.173
F2SO Thionyl Fluoride rFS 1.585 1.755 0.170
BrCl Bromine monochloride rClBr 2.136 2.306 0.170
PCl3 Phosphorus trichloride rPCl 2.043 2.212 0.169
NCl nitrogen monochloride rNCl 1.611 1.778 0.168
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
SSO Disulfur monoxide rSO 1.456 1.621 0.165
CaH Calcium monohydride rHCa 2.003 2.166 0.163
CaH Calcium monohydride rHCa 2.003 2.166 0.163
S8 Octasulfur rSS 2.059 2.222 0.163
SF6 Sulfur Hexafluoride rSF 1.561 1.720 0.159
BrF5 bromine pentafluoride rFBr 1.689 1.848 0.159
P4 Phosphorus tetramer rPP 2.210 2.369 0.159
SiCl Clorosilylidyne rSiCl 2.061 2.220 0.159
Br2 Bromine diatomic rBrBr 2.281 2.438 0.157
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
PCl phosphorus chloride rPCl 2.018 2.172 0.155
ClS2 Sulfur chloride rSS 1.906 2.060 0.154
F2SO Thionyl Fluoride rOS 1.413 1.567 0.154
S2 Sulfur diatomic rSS 1.889 2.042 0.153
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
S2 Sulfur diatomic rSS 1.889 2.039 0.150
PF+ phosphorus monofluoride cation rFP 1.500 1.647 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.275 0.145
SO Sulfur monoxide rSO 1.481 1.625 0.144
SO Sulfur monoxide rSO 1.481 1.625 0.144
SOCl2 thionyl chloride rSO 1.443 1.587 0.144
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SiCl2 Dichlorosilylene rSiCl 2.076 2.218 0.142
F3PO Phosphoryl fluoride rPF 1.524 1.664 0.140
CaF Calcuium monofluoride rFCa 1.967 2.105 0.138
BrO Bromine monoxide rOBr 1.718 1.854 0.137
CCl carbon monochloride rCCl 1.649 1.786 0.137
Si2 Silicon diatomic rSiSi 2.246 2.112 -0.134
PF3 Phosphorus trifluoride rPF 1.561 1.695 0.134
PO2 Phosphorus dioxide rPO 1.467 1.600 0.133
PO- phosphorus monoxide anion rOP 1.540 1.673 0.133
SiH3Cl chlorosilane rSiCl 2.051 2.183 0.133
PF5 Phosphorus pentafluoride rPF 1.534 1.666 0.132
NCl nitrogen monochloride rNCl 1.611 1.742 0.131
S2+ sulfur dimer cation rSS 1.825 1.956 0.131
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.157 0.131
SiH2Cl2 dichlorosilane rSiCl 2.033 2.164 0.131
SiHCl3 Trichlorosilane rSiCl 2.020 2.150 0.130
SF Monosulfur monofluoride rSF 1.599 1.728 0.129
He2+ helium dimer cation rHeHe 1.081 1.208 0.128
HOCl hypochlorous acid rClO 1.691 1.818 0.127
SF4 Sulfur tetrafluoride rSF 1.646 1.773 0.127
PF phosphorus monofluoride rPF 1.593 1.719 0.127
SO Sulfur monoxide rOS 1.500 1.625 0.125
SO Sulfur monoxide rOS 1.500 1.625 0.125
Cl2O Dichlorine monoxide rClO 1.696 1.821 0.125
ClF Chlorine monofluoride rFCl 1.628 1.753 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
CCl2 dichloromethylene rCCl 1.711 1.835 0.124
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.905 0.124
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.926 0.123
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.141 0.122
PBr3 Phosphorus tribromide rPBr 2.220 2.343 0.122
SO+ sulfur monoxide cation rOS 1.424 1.546 0.122
PF phosphorus monofluoride rPF 1.593 1.715 0.122
BrF3 Bromine trifluoride rFBr 1.721 1.843 0.122
Cl3PO Phosphoryl chloride rPO 1.455 1.574 0.119
PS phosphorus sulfide rPS 1.900 2.015 0.115
F3PO Phosphoryl fluoride rPO 1.436 1.551 0.115
P2H4 H2PPH2 rPP 2.219 2.333 0.114
GeCl Germanium monochloride rClGe 2.164 2.276 0.112
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
CaOH Calcium monohydroxide rOCa 1.976 2.086 0.110
PO Phosphorus monoxide rPO 1.476 1.586 0.110
PO Phosphorus monoxide rPO 1.476 1.586 0.110
CH3CH2O Ethoxy radical rCC 1.521 1.411 -0.110
SiF silicon monofluoride rSiF 1.604 1.714 0.109
As4 Arsenic tetramer rAsAs 2.435 2.544 0.109
SiF2 Silicon difluoride rFSi 1.590 1.698 0.108
K2 Potassium dimer rKK 3.905 4.012 0.107
PF5 Phosphorus pentafluoride rPF 1.577 1.684 0.107
SiH3F monofluorosilane rSiF 1.595 1.701 0.106
CO Carbon monoxide rCO 1.128 1.233 0.105
Si2 Silicon diatomic rSiSi 2.246 2.351 0.105
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.917 0.104
SeS Selenium monosulfide rSSe 2.037 2.140 0.104
BrF5 bromine pentafluoride rFBr 1.774 1.877 0.103
AlCl3 Aluminum trichloride rAlCl 2.060 2.161 0.101
MgCl magnesium monochloride rMgCl 2.199 2.299 0.100
NS Mononitrogen monosulfide rNS 1.497 1.597 0.100
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.905 0.098
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.877 0.097
C12H8 biphenylene rCC 1.524 1.427 -0.097
P2+ phosphorus dimer cation rPP 1.986 2.082 0.096
BrF3 Bromine trifluoride rFBr 1.810 1.906 0.096
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
SiS silicon monosulfide rSiS 1.929 2.024 0.094
Se2 Selenium diatomic rSeSe 2.166 2.260 0.094
SiF4 Silicon tetrafluoride rSiF 1.554 1.647 0.093
PCl5 Phosphorus pentachloride rPCl 2.214 2.305 0.091
C2H4S Thiirane rCS 1.815 1.905 0.090
Al2 Aluminum diatomic rAlAl 2.701 2.791 0.090
C2H6O2S Dimethyl sulfone rCS 1.777 1.867 0.090
CH3CH2Cl Ethyl chloride rCCl 1.789 1.879 0.090
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.856 0.090
HOBr Hypobromous acid rBrO 1.834 1.923 0.089
HOBr Hypobromous acid rBrO 1.834 1.923 0.089
Se2 Selenium diatomic rSeSe 2.166 2.255 0.089
Be2 Beryllium diatomic rBeBe 2.460 2.549 0.089
HPO HPO rPO 1.512 1.600 0.088
BrF Bromine monofluoride rFBr 1.759 1.847 0.088
GaCl Gallium monochloride rClGa 2.202 2.289 0.088
CH3COCl Acetyl Chloride rCCl 1.798 1.885 0.087
BCl boron monochloride rBCl 1.719 1.807 0.087
C2Cl2 dichloroacetylene rCCl 1.612 1.699 0.087
AlS Aluminum sulfide rAlS 2.029 2.115 0.086
GeCl2 Germanium dichloride rClGe 2.186 2.272 0.086
C6H5Cl chlorobenzene rCCl 1.725 1.811 0.086
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.880 0.086
CH2FCl fluorochloromethane rCCl 1.762 1.847 0.085
CHF2Cl difluorochloromethane rCCl 1.747 1.832 0.085
AlN Aluminum nitride rNAl 1.786 1.871 0.084
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.883 0.084
C2 Carbon diatomic rCC 1.243 1.325 0.083
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.875 0.082
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.848 0.081
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.857 0.081
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.871 0.081
CH2Cl chloromethyl radical rCCl 1.691 1.771 0.080
CH2Cl chloromethyl radical rCCl 1.691 1.771 0.080
C12H8 biphenylene rCC 1.432 1.511 0.079
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.883 0.079
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.878 0.079
LiCl lithium chloride rLiCl 2.021 2.099 0.079
SeO Selenium monoxide rSeO 1.639 1.718 0.078
SiO Silicon monoxide rSiO 1.510 1.588 0.078
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.788 0.078
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.894 0.078
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.806 0.078
SeO2 Selenium dioxide rSeO 1.607 1.685 0.078
SeO Selenium monoxide rSeO 1.639 1.717 0.078
CH2CHCl Ethene, chloro- rCCl 1.726 1.803 0.077
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.504 -0.076
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.895 0.076
P2 Phosphorus diatomic rPP 1.893 1.969 0.076
P2 Phosphorus diatomic rPP 1.893 1.969 0.076
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.794 0.076
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.873 0.075
AlO Aluminum monoxide rAlO 1.618 1.693 0.075
CF2Cl2 difluorodichloromethane rCCl 1.744 1.819 0.075
CH3CH2SH ethanethiol rCS 1.820 1.895 0.075
C5H6S Thiophene, 3-methyl- rCS 1.714 1.788 0.074
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.809 0.074
C3H7SH 1-Propanethiol rCS 1.820 1.893 0.073
C4H4S Thiophene rCS 1.714 1.787 0.073
AlF Aluminum monofluoride rAlF 1.654 1.727 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.883 0.072
CuO Copper Monoxide rCuO 1.724 1.653 -0.072
CH3Cl Methyl chloride rCCl 1.785 1.856 0.071
CCl2O Phosgene rCCl 1.737 1.806 0.070
C3H6S Thietane rCS 1.847 1.916 0.069
ClNO Nitrosyl chloride rNCl 1.975 2.044 0.069
CH3S thiomethoxy rCS 1.791 1.859 0.068
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.833 0.068
CH3SCH3 Dimethyl sulfide rCS 1.802 1.869 0.067
N2F2 (Z)-Difluorodiazene rNF 1.384 1.451 0.067
B2 Boron diatomic rBB 1.590 1.656 0.066
CHClCCl2 Trichloroethylene rCCl 1.720 1.786 0.066
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.876 0.066
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.870 0.066
NF3 Nitrogen trifluoride rNF 1.365 1.431 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
CHCl3 Chloroform rCCl 1.762 1.828 0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
CCl4 Carbon tetrachloride rCCl 1.767 1.832 0.065
CF Fluoromethylidyne rCF 1.276 1.340 0.064
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.781 0.064
HCF Fluoromethylene rCF 1.305 1.368 0.063
CHClCCl2 Trichloroethylene rCCl 1.714 1.777 0.063
CH2Cl2 Methylene chloride rCCl 1.772 1.835 0.063
CF2 Difluoromethylene rCF 1.297 1.360 0.063
C4H8S Thiophene, tetrahydro- rCS 1.835 1.897 0.062
ClCN chlorocyanogen rCCl 1.629 1.691 0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.062
NS+ nitrogen sulfide cation rNS 1.440 1.501 0.061
CH3OCl methyl hypochlorite rCO 1.389 1.450 0.061
FNO3 Fluorine nitrate rNO 1.507 1.568 0.061
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.824 0.061
CH3SH Methanethiol rCS 1.818 1.879 0.061
AlN Aluminum nitride rNAl 1.786 1.726 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
MgCl2 Magnesium dichloride rMgCl 2.180 2.240 0.060
MgS magnesium sulfide rMgS 2.143 2.202 0.060
FO Oxygen monofluoride rFO 1.354 1.413 0.059
AlH aluminum monohydride rAlH 1.648 1.707 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.810 0.058
CHClCCl2 Trichloroethylene rCCl 1.712 1.770 0.058
NF nitrogen fluoride rNF 1.317 1.375 0.058
N2H4 Hydrazine rNN 1.446 1.388 -0.058
BC boron monocarbide rBC 1.491 1.433 -0.058
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.906 0.057
BF Boron monofluoride rBF 1.267 1.324 0.057
CuF Copper monofluoride rCuF 1.745 1.688 -0.057
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.478 0.057
F2O Difluorine monoxide rFO 1.405 1.462 0.057
CS carbon monosulfide rCS 1.535 1.591 0.057
C2H5Br Ethyl bromide rCBr 1.950 2.006 0.056
AsF Arsenic monofluoride rFAs 1.736 1.792 0.056
PN Phosphorus mononitride rPN 1.491 1.546 0.055
CH3CHS Thioacetaldehyde rCS 1.610 1.665 0.055
C2Cl4 Tetrachloroethylene rCCl 1.718 1.773 0.055
BeCl beryllium chloride rBeCl 1.797 1.852 0.055
HCF Fluoromethylene rCF 1.305 1.359 0.054
CH3COF Acetyl fluoride rCF 1.348 1.402 0.054
HPO HPO rPH 1.433 1.487 0.054
CH3Br methyl bromide rCBr 1.934 1.987 0.053
C3F8 perfluoropropane rCF 1.330 1.383 0.053
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
SiN Silicon nitride rSiN 1.575 1.628 0.053
C2H4O Ethylene oxide rCO 1.425 1.478 0.053
CH2O2 Dioxirane rOO 1.516 1.568 0.053
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
C6H5NH2 aniline rCN 1.431 1.379 -0.052
SiH Silylidyne rSiH 1.520 1.571 0.051
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
BBr Boron monobromide rBBr 1.888 1.939 0.051
NaCl Sodium Chloride rNaCl 2.361 2.411 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
CH3PH2 Methyl phosphine rCP 1.858 1.908 0.050
291 molecules.