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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 B1B95/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.229 4.801
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.447 1.075
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.364 0.934
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.113 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
C4H6O2 2,3-Butanedione rCH 1.114 1.525 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.429 0.334
HClO4 perchloric acid rOCl 1.404 1.684 0.280
HClO4 perchloric acid rOCl 1.641 1.918 0.277
ClFO3 Perchloryl fluoride rFCl 1.598 1.873 0.275
ClFO3 Perchloryl fluoride rClO 1.400 1.670 0.270
HClO4 perchloric acid rOCl 1.414 1.674 0.260
CaCl calcium monochloride rClCa 2.437 2.679 0.242
OClO Chlorine dioxide rClO 1.470 1.710 0.240
ONNO NO dimer rNN 2.236 2.003 -0.233
SOCl2 thionyl chloride rSCl 2.076 2.302 0.226
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.255 0.225
ClS2 Sulfur chloride rSCl 2.071 2.283 0.212
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.287 0.211
Cl2+ chlorine diatomic cation rClCl 1.892 2.098 0.207
FO2 Dioxygen monofluoride rFO 1.649 1.853 0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
SO2F2 Sulfuryl fluoride rFS 1.530 1.730 0.200
H2SO4 Sulfuric acid rSO 1.574 1.773 0.199
Cl2 Chlorine diatomic rClCl 1.988 2.179 0.191
S2Cl2 Disulfur dichloride rSCl 2.057 2.246 0.189
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.672 0.187
Cl2 Chlorine diatomic rClCl 1.988 2.175 0.187
SO3 Sulfur trioxide rSO 1.418 1.603 0.186
S2Cl2 Disulfur dichloride rSS 1.931 2.117 0.186
SCl sulfur monochloride rSCl 1.975 2.160 0.185
SCl sulfur monochloride rSCl 1.975 2.160 0.185
Cl3PO Phosphoryl chloride rPCl 1.989 2.174 0.185
SCl2 Sulfur dichloride rSCl 2.014 2.199 0.185
SCl2 Sulfur dichloride rSCl 2.014 2.199 0.185
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.218 0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.775 0.179
SSO Disulfur monoxide rSS 1.884 2.061 0.177
SF4 Sulfur tetrafluoride rSF 1.545 1.721 0.176
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
H2S2 HSSH rSS 2.056 2.232 0.175
PCl5 Phosphorus pentachloride rPCl 2.020 2.194 0.174
SO2F2 Sulfuryl fluoride rOS 1.405 1.578 0.173
BrCl Bromine monochloride rClBr 2.136 2.306 0.170
PCl phosphorus chloride rPCl 2.018 2.187 0.170
NCl nitrogen monochloride rNCl 1.611 1.779 0.168
PCl3 Phosphorus trichloride rPCl 2.043 2.211 0.168
CaH Calcium monohydride rHCa 2.003 2.170 0.167
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
F2SO Thionyl Fluoride rFS 1.585 1.752 0.166
CaH Calcium monohydride rHCa 2.003 2.168 0.165
SSO Disulfur monoxide rSO 1.456 1.621 0.165
S8 Octasulfur rSS 2.059 2.221 0.162
BrF5 bromine pentafluoride rFBr 1.689 1.849 0.160
SF6 Sulfur Hexafluoride rSF 1.561 1.719 0.159
Br2 Bromine diatomic rBrBr 2.281 2.438 0.157
Al2 Aluminum diatomic rAlAl 2.701 2.545 -0.156
SiCl Clorosilylidyne rSiCl 2.061 2.217 0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.851 0.155
PCl phosphorus chloride rPCl 2.018 2.170 0.153
SF5Cl sulfur chloropentafluoride rFS 1.576 1.728 0.152
P4 Phosphorus tetramer rPP 2.210 2.362 0.152
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
F2SO Thionyl Fluoride rOS 1.413 1.564 0.151
S2 Sulfur diatomic rSS 1.889 2.039 0.149
ClS2 Sulfur chloride rSS 1.906 2.055 0.149
S2 Sulfur diatomic rSS 1.889 2.037 0.148
ClO Monochlorine monoxide rClO 1.596 1.744 0.148
ClO Monochlorine monoxide rClO 1.596 1.744 0.148
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SOCl2 thionyl chloride rSO 1.443 1.587 0.144
PF+ phosphorus monofluoride cation rFP 1.500 1.644 0.143
CaF Calcuium monofluoride rFCa 1.967 2.110 0.143
AlCl Aluminum monochloride rAlCl 2.130 2.271 0.141
SO Sulfur monoxide rSO 1.481 1.622 0.141
SO Sulfur monoxide rSO 1.481 1.622 0.141
F3PO Phosphoryl fluoride rPF 1.524 1.664 0.140
SiCl2 Dichlorosilylene rSiCl 2.076 2.215 0.139
CCl carbon monochloride rCCl 1.649 1.788 0.139
He2+ helium dimer cation rHeHe 1.081 1.219 0.138
Si2 Silicon diatomic rSiSi 2.246 2.108 -0.138
NCl nitrogen monochloride rNCl 1.611 1.744 0.133
PO2 Phosphorus dioxide rPO 1.467 1.599 0.132
PF3 Phosphorus trifluoride rPF 1.561 1.693 0.132
PO- phosphorus monoxide anion rOP 1.540 1.672 0.132
BrO Bromine monoxide rOBr 1.718 1.849 0.131
S2+ sulfur dimer cation rSS 1.825 1.956 0.131
PF5 Phosphorus pentafluoride rPF 1.534 1.665 0.131
HOCl hypochlorous acid rClO 1.691 1.821 0.130
SiH3Cl chlorosilane rSiCl 2.051 2.180 0.129
Mg2 Magnesium diatomic rMgMg 3.891 3.762 -0.128
Mg2 Magnesium diatomic rMgMg 3.891 3.762 -0.128
SF Monosulfur monofluoride rSF 1.599 1.728 0.128
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
Cl2O Dichlorine monoxide rClO 1.696 1.823 0.127
CCl2 dichloromethylene rCCl 1.711 1.838 0.127
SiHCl3 Trichlorosilane rSiCl 2.020 2.147 0.127
ClF Chlorine monofluoride rFCl 1.628 1.755 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
PF phosphorus monofluoride rPF 1.593 1.718 0.125
SF4 Sulfur tetrafluoride rSF 1.646 1.771 0.125
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.151 0.125
BrF3 Bromine trifluoride rFBr 1.721 1.845 0.124
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.903 0.122
SO Sulfur monoxide rOS 1.500 1.622 0.122
SO Sulfur monoxide rOS 1.500 1.622 0.122
PF phosphorus monofluoride rPF 1.593 1.714 0.122
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.924 0.121
SO+ sulfur monoxide cation rOS 1.424 1.543 0.119
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.138 0.119
Be2 Beryllium diatomic rBeBe 2.460 2.578 0.118
Cl3PO Phosphoryl chloride rPO 1.455 1.573 0.118
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
PBr3 Phosphorus tribromide rPBr 2.220 2.337 0.117
F3PO Phosphoryl fluoride rPO 1.436 1.549 0.113
PS phosphorus sulfide rPS 1.900 2.013 0.113
CH3CH2O Ethoxy radical rCC 1.521 1.408 -0.113
P2H4 H2PPH2 rPP 2.219 2.330 0.111
PO Phosphorus monoxide rPO 1.476 1.586 0.110
GeCl Germanium monochloride rClGe 2.164 2.274 0.110
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
SiF silicon monofluoride rSiF 1.604 1.713 0.109
PO Phosphorus monoxide rPO 1.476 1.583 0.107
CO Carbon monoxide rCO 1.128 1.235 0.107
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.882 0.106
SiH3F monofluorosilane rSiF 1.595 1.701 0.106
SiF2 Silicon difluoride rFSi 1.590 1.695 0.105
PF5 Phosphorus pentafluoride rPF 1.577 1.681 0.104
BrF5 bromine pentafluoride rFBr 1.774 1.878 0.104
SeS Selenium monosulfide rSSe 2.037 2.140 0.103
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.916 0.103
Si2 Silicon diatomic rSiSi 2.246 2.349 0.103
Ne2 Neon dimer rNeNe 3.100 2.997 -0.103
C12H8 biphenylene rCC 1.524 1.424 -0.100
MgCl magnesium monochloride rMgCl 2.199 2.298 0.099
NS Mononitrogen monosulfide rNS 1.497 1.596 0.099
AlCl3 Aluminum trichloride rAlCl 2.060 2.158 0.098
As4 Arsenic tetramer rAsAs 2.435 2.533 0.098
BrF3 Bromine trifluoride rFBr 1.810 1.907 0.097
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.876 0.096
P2+ phosphorus dimer cation rPP 1.986 2.081 0.095
SiF4 Silicon tetrafluoride rSiF 1.554 1.646 0.092
Se2 Selenium diatomic rSeSe 2.166 2.258 0.092
SiS silicon monosulfide rSiS 1.929 2.021 0.091
C2H6O2S Dimethyl sulfone rCS 1.777 1.868 0.091
CH3COCl Acetyl Chloride rCCl 1.798 1.888 0.090
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.856 0.090
BrF Bromine monofluoride rFBr 1.759 1.848 0.089
CH3CH2Cl Ethyl chloride rCCl 1.789 1.878 0.089
BCl boron monochloride rBCl 1.719 1.808 0.088
HPO HPO rPO 1.512 1.600 0.088
Se2 Selenium diatomic rSeSe 2.166 2.254 0.088
HOBr Hypobromous acid rBrO 1.834 1.921 0.087
C2Cl2 dichloroacetylene rCCl 1.612 1.699 0.087
C2H4S Thiirane rCS 1.815 1.902 0.087
PCl5 Phosphorus pentachloride rPCl 2.214 2.300 0.086
AlS Aluminum sulfide rAlS 2.029 2.115 0.086
C6H5Cl chlorobenzene rCCl 1.725 1.811 0.086
CH2FCl fluorochloromethane rCCl 1.762 1.847 0.085
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.879 0.085
CHF2Cl difluorochloromethane rCCl 1.747 1.832 0.085
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.883 0.084
GaCl Gallium monochloride rClGa 2.202 2.286 0.084
AlN Aluminum nitride rNAl 1.786 1.870 0.084
C2 Carbon diatomic rCC 1.243 1.326 0.083
GeCl2 Germanium dichloride rClGe 2.186 2.268 0.082
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.874 0.081
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.870 0.080
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.847 0.080
SeO Selenium monoxide rSeO 1.639 1.720 0.080
NaK Sodium Potassium rNaK 3.589 3.510 -0.079
SiO Silicon monoxide rSiO 1.510 1.588 0.079
SeO2 Selenium dioxide rSeO 1.607 1.685 0.078
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.877 0.078
CH2CHCl Ethene, chloro- rCCl 1.726 1.804 0.078
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.787 0.077
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.805 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
CH2Cl chloromethyl radical rCCl 1.691 1.768 0.077
LiCl lithium chloride rLiCl 2.021 2.097 0.076
CuO Copper Monoxide rCuO 1.724 1.648 -0.076
SeO Selenium monoxide rSeO 1.639 1.715 0.076
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.794 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
AlO Aluminum monoxide rAlO 1.618 1.693 0.075
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.891 0.075
CH2Cl chloromethyl radical rCCl 1.691 1.766 0.075
AlF Aluminum monofluoride rAlF 1.654 1.729 0.075
ClNO Nitrosyl chloride rNCl 1.975 2.050 0.075
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.873 0.075
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.893 0.074
CF2Cl2 difluorodichloromethane rCCl 1.744 1.818 0.074
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.808 0.073
FNO3 Fluorine nitrate rNO 1.507 1.580 0.073
P2 Phosphorus diatomic rPP 1.893 1.966 0.073
P2 Phosphorus diatomic rPP 1.893 1.966 0.073
CH3CH2SH ethanethiol rCS 1.820 1.893 0.073
N2F2 (Z)-Difluorodiazene rNF 1.384 1.456 0.072
C5H6S Thiophene, 3-methyl- rCS 1.714 1.785 0.071
C3H7SH 1-Propanethiol rCS 1.820 1.891 0.071
CCl2O Phosgene rCCl 1.737 1.807 0.071
CH3Cl Methyl chloride rCCl 1.785 1.856 0.070
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
C4H4S Thiophene rCS 1.714 1.784 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.835 0.070
NF3 Nitrogen trifluoride rNF 1.365 1.435 0.070
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.880 0.069
B2 Boron diatomic rBB 1.590 1.657 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
CH3SCH3 Dimethyl sulfide rCS 1.802 1.868 0.066
CHCl3 Chloroform rCCl 1.762 1.827 0.065
CF Fluoromethylidyne rCF 1.276 1.341 0.065
CH3S thiomethoxy rCS 1.791 1.856 0.065
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.875 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
CHClCCl2 Trichloroethylene rCCl 1.720 1.785 0.065
C3H6S Thietane rCS 1.847 1.912 0.065
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.829 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
CCl4 Carbon tetrachloride rCCl 1.767 1.831 0.064
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.781 0.063
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.870 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH2Cl2 Methylene chloride rCCl 1.772 1.835 0.063
CHClCCl2 Trichloroethylene rCCl 1.714 1.776 0.062
ClCN chlorocyanogen rCCl 1.629 1.691 0.062
NS+ nitrogen sulfide cation rNS 1.440 1.501 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
CF2 Difluoromethylene rCF 1.297 1.358 0.061
AlN Aluminum nitride rNAl 1.786 1.726 -0.061
NF nitrogen fluoride rNF 1.317 1.377 0.060
F2O Difluorine monoxide rFO 1.405 1.465 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.824 0.060
CH3OCl methyl hypochlorite rCO 1.389 1.449 0.060
C4H8S Thiophene, tetrahydro- rCS 1.835 1.895 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
CH3SH Methanethiol rCS 1.818 1.877 0.059
N2H4 Hydrazine rNN 1.446 1.388 -0.058
CuF Copper monofluoride rCuF 1.745 1.687 -0.058
MgS magnesium sulfide rMgS 2.143 2.200 0.058
BF Boron monofluoride rBF 1.267 1.325 0.058
AlH aluminum monohydride rAlH 1.648 1.706 0.058
BC boron monocarbide rBC 1.491 1.434 -0.058
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.809 0.057
MgCl2 Magnesium dichloride rMgCl 2.180 2.237 0.057
CHClCCl2 Trichloroethylene rCCl 1.712 1.769 0.057
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.478 0.057
CS carbon monosulfide rCS 1.535 1.591 0.056
CH3COF Acetyl fluoride rCF 1.348 1.404 0.056
NaCl Sodium Chloride rNaCl 2.361 2.416 0.056
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.904 0.055
BeCl beryllium chloride rBeCl 1.797 1.852 0.055
PN Phosphorus mononitride rPN 1.491 1.546 0.055
HPO HPO rPH 1.433 1.488 0.055
HCF Fluoromethylene rCF 1.305 1.359 0.054
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
C2Cl4 Tetrachloroethylene rCCl 1.718 1.772 0.054
CH2O2 Dioxirane rOO 1.516 1.569 0.054
CH3CHS Thioacetaldehyde rCS 1.610 1.663 0.053
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.467 0.053
C3F8 perfluoropropane rCF 1.330 1.383 0.053
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
C2H4O Ethylene oxide rCO 1.425 1.477 0.052
CH3Br methyl bromide rCBr 1.934 1.986 0.052
SiN Silicon nitride rSiN 1.575 1.627 0.052
C6H5NH2 aniline rCN 1.431 1.379 -0.052
AsF Arsenic monofluoride rFAs 1.736 1.787 0.051
F3NO Nitrogen trifluoride oxide rNF 1.431 1.482 0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
C4F6 perfluorobutadiene rCC 1.488 1.438 -0.050
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
FNO3 Fluorine nitrate rFO 1.409 1.459 0.050
287 molecules.