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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 B2PLYP=FULL/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.636 0.151
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.929 0.130
C2H6O2S Dimethyl sulfone rSO 1.431 1.592 0.161
C2H6O2S Dimethyl sulfone rCS 1.777 1.892 0.115
CH3Cl Methyl chloride rCCl 1.785 1.903 0.118
CH2BrCl Methane, bromochloro- rCCl 1.755 1.889 0.134
CH2Cl2 Methylene chloride rCCl 1.767 1.872 0.105
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.927 0.129
CF2Cl2 difluorodichloromethane rCCl 1.744 1.879 0.135
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.886 0.134
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.832 0.103
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.858 0.116
C3H3NO Isoxazole rCH 1.075 1.432 0.357
C2H2N2O Furazan rNO 1.373 1.475 0.102
CH2BrF Methane, bromofluoro- rCBr 1.915 2.020 0.105
C2H4S Thiirane rCS 1.815 1.952 0.137
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.457 0.358
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.910 0.103
CH2ClI chloroiodomethane rCCl 1.774 1.894 0.120
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.921 0.143
GaAs Gallium arsenide rGaAs 2.530 2.648 0.118
CaO Calcium monoxide rOCa 1.822 2.069 0.247
CFCl chlorofluoromethylene rCCl 1.714 1.967 0.253
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.835 0.131
ClNO Nitrosyl chloride rNCl 1.975 2.109 0.134
C4H6 1-Methylcyclopropene rCH 1.085 4.206 3.121
C4H6 1-Methylcyclopropene rCH 1.087 3.447 2.360
C4H6 1-Methylcyclopropene rCC 1.476 2.275 0.799
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
C4H6 1-Methylcyclopropene rCH 1.070 1.539 0.469
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
C4H6 1-Methylcyclopropene rCC 1.300 1.540 0.240
CH3SO2NH2 methanesulfonamide rCN 1.207 1.804 0.597
NHCl2 dichloroamine rNCl 1.760 1.911 0.151
CCl carbon monochloride rCCl 1.649 1.766 0.117
CBr Carbon monobromide rCBr 1.821 1.960 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.133 0.100
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.291 0.253
CH2Cl chloromethyl radical rCCl 1.691 1.811 0.120
SO2 Sulfur dioxide rSO 1.432 1.612 0.179
SO3 Sulfur trioxide rSO 1.418 1.592 0.174
KH Potassium hydride rKH 2.243 2.345 0.103
Br2 Bromine diatomic rBrBr 2.281 2.478 0.197
F2+ flourine diatomic cation rFF 1.322 1.446 0.124
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
O2 Oxygen diatomic rOO 1.208 1.332 0.125
Cl2+ chlorine diatomic cation rClCl 1.892 2.202 0.310
Cl2 Chlorine diatomic rClCl 1.988 2.240 0.252
SF4 Sulfur tetrafluoride rSF 1.545 1.671 0.126
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.148
CaBr2 Calcium dibromide rCaBr 2.616 2.818 0.202
SiBr4 Silicon tetrabromide rSiBr 2.183 2.312 0.129
ClF Chlorine monofluoride rFCl 1.628 1.753 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
HOCl hypochlorous acid rClO 1.697 1.836 0.139
He2+ helium diatomic cation rHeHe 1.081 1.230 0.149
GeCl Germanium monochloride rClGe 2.164 2.286 0.122
CaBr Calcium monobromide rCaBr 2.594 2.852 0.258
NCl3 nitrogen trichloride rNCl 1.754 1.932 0.178
SbCl3 Antimony Trichloride rSbCl 2.333 2.469 0.136
OClO Chlorine dioxide rClO 1.470 1.713 0.244
GeS Germanium monosulfide rSGe 2.012 2.116 0.104
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
P2 Phosphorus diatomic rPP 1.893 2.010 0.116
Se2 Selenium diatomic rSeSe 2.166 2.341 0.175
As4 Arsenic tetramer rAsAs 2.435 2.622 0.187
NCl nitrogen monochloride rNCl 1.611 1.823 0.212
SiSe Silicon Monoselenide rSiSe 2.058 2.167 0.108
PS phosphorus sulfide rPS 1.900 2.008 0.108
SiS silicon monosulfide rSiS 1.929 2.042 0.113
Ar2+ Argon diatomic cation rArAr 2.320 2.626 0.306
S3 Sulfur trimer rSS 1.917 2.170 0.253
TeO Tellurium monoxide rOTe 1.825 1.929 0.104
H2S2 Disulfane rSS 2.056 2.204 0.147
SiH3Br bromosilane rSiBr 2.210 2.351 0.141
SiH3Cl chlorosilane rSiCl 2.051 2.198 0.148
SiI4 silicon tetraiodide rSiI 2.432 2.575 0.143
HSiBr monobromosilylene rSiBr 2.237 2.402 0.165
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
XeF2 Xenon difluoride rFXe 1.974 2.159 0.184
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.669 0.130
XeF4 Xenon tetrafluoride rFXe 1.935 2.093 0.158
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.332
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
SF2 sulfur difluoride rSF 1.587 1.699 0.112
SO+ sulfur monoxide cation rOS 1.424 1.591 0.167
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rOS 1.500 1.658 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.386 0.346
HSSSH trisulfane rSS 2.053 2.291 0.238
BrCl Bromine monochloride rClBr 2.136 2.356 0.220
HSiCl Chlorosilylene rSiCl 2.067 2.246 0.179
SiCl Clorosilylidyne rSiCl 2.061 2.239 0.178
NH2SH Thiohydroxylamine rNS 1.719 1.823 0.104
Be2 Beryllium diatomic rBeBe 2.460 3.171 0.711
SeCl2 Selenium Dichloride rClSe 2.157 2.345 0.188
IO Iodine monoxide rIO 1.868 2.025 0.157
SiBr Silicon monobromide rSiBr 2.209 2.392 0.183
SiBr+ Silicon monobromide cation rSiBr 2.095 2.255 0.159
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
SCl sulfur monochloride rSCl 1.975 2.229 0.253
BrO Bromine monoxide rOBr 1.718 1.844 0.126
FSN Thiazyl fluoride rFS 1.643 1.786 0.143
FSN Thiazyl fluoride rNS 1.448 1.550 0.102
BH3PH3 borane phosphine rBP 1.937 2.055 0.118
S4 Sulfur tetramer rSS 2.155 2.835 0.680
S4 Sulfur tetramer rSS 1.898 2.135 0.237
CaS Calcium sulfide rSCa 2.318 2.628 0.310
SSO Disulfur monoxide rSS 1.884 2.166 0.282
SSO Disulfur monoxide rSO 1.456 1.638 0.182
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.288
OPCl Phosphorus oxychloride rPO 1.462 1.565 0.103
AlBr Aluminum monobromide rAlBr 2.295 2.415 0.121
S2 Sulfur diatomic rSS 1.889 1.996 0.107
S2N2 Disulfur dinitride rNS 1.642 1.861 0.219
AlI Aluminum monoiodide rAlI 2.537 2.691 0.154
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.909 0.306
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.616 0.211
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.909 0.196
Si2H2 disilyne rSiSi 2.215 2.341 0.125
HOSH hydrogen thioperoxide rSO 1.662 1.793 0.132
SFCl Sulfur chloride fluoride rSCl 1.994 2.279 0.285
CaC Calcium monocarbide rCCa 2.302 2.484 0.182
ZnCN Zinc monocyanide rCZn 1.950 1.843 -0.106
131 molecules.