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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 wB97X-D/CEP-121G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.707 0.222
C2H6O2S Dimethyl sulfone rSO 1.431 1.664 0.233
C2H6O2S Dimethyl sulfone rCS 1.777 1.880 0.103
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.908 0.110
C3H3NO Isoxazole rCH 1.075 1.442 0.367
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.447 0.348
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.885 0.106
GaAs Gallium arsenide rGaAs 2.530 2.389 -0.141
CaO Calcium monoxide rOCa 1.822 2.002 0.180
SiF2 Silicon difluoride rFSi 1.590 1.723 0.133
CFCl chlorofluoromethylene rCCl 1.714 1.844 0.130
SF6 Sulfur Hexafluoride rSF 1.561 1.752 0.191
C4H6 1-Methylcyclopropene rCH 1.085 4.244 3.159
C4H6 1-Methylcyclopropene rCH 1.087 3.469 2.382
C4H6 1-Methylcyclopropene rCC 1.476 2.292 0.816
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.545 0.475
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.545 0.245
CH3SO2NH2 methanesulfonamide rCN 1.207 1.790 0.583
CBr Carbon monobromide rCBr 1.821 1.927 0.106
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.228 0.190
SO2 Sulfur dioxide rSO 1.432 1.603 0.170
SO3 Sulfur trioxide rSO 1.418 1.614 0.197
PF5 Phosphorus pentafluoride rPF 1.534 1.686 0.152
PF5 Phosphorus pentafluoride rFP 1.577 1.702 0.125
NaI Sodium Iodide rNaI 2.711 2.819 0.108
KH Potassium hydride rKH 2.243 2.456 0.214
Br2 Bromine diatomic rBrBr 2.281 2.406 0.125
Cl2+ chlorine diatomic cation rClCl 1.892 2.083 0.191
SF4 Sulfur tetrafluoride rSF 1.545 1.741 0.196
SF4 Sulfur tetrafluoride rSF 1.646 1.807 0.161
AsCl3 Arsenous trichloride rClAs 2.166 2.288 0.123
CaBr2 Calcium dibromide rCaBr 2.616 2.774 0.158
SiBr4 Silicon tetrabromide rSiBr 2.183 2.309 0.126
ClF Chlorine monofluoride rFCl 1.628 1.762 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
HOCl hypochlorous acid rClO 1.697 1.814 0.117
GeCl Germanium monochloride rClGe 2.164 2.291 0.127
CaBr Calcium monobromide rCaBr 2.594 2.824 0.230
NCl3 nitrogen trichloride rNCl 1.754 1.870 0.117
OClO Chlorine dioxide rClO 1.470 1.714 0.244
SiF silicon monofluoride rSiF 1.604 1.743 0.138
SiF+ silicon monofluoride cation rFSi 1.527 1.660 0.133
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
NCl nitrogen monochloride rNCl 1.611 1.771 0.160
PS phosphorus sulfide rPS 1.900 2.027 0.127
ClOOCl Dichlorine dioxide rOCl 1.704 1.861 0.156
SiS silicon monosulfide rSiS 1.929 2.030 0.101
Ar2 Argon diatomic rArAr 3.758 4.149 0.391
Ar2+ Argon diatomic cation rArAr 2.320 2.656 0.336
S3 Sulfur trimer rSS 1.917 2.084 0.167
H2S2 Disulfane rSS 2.056 2.231 0.174
SeF4 Selenium tetrafluoride rFSe 1.682 1.818 0.136
SiHF3 trifluorosilane rSiF 1.563 1.674 0.111
SiH3Br bromosilane rSiBr 2.210 2.335 0.125
SiH3Cl chlorosilane rSiCl 2.051 2.194 0.144
SiH3F monofluorosilane rSiF 1.595 1.722 0.127
HSiBr monobromosilylene rSiBr 2.237 2.380 0.143
XeF2 Xenon difluoride rFXe 1.974 2.100 0.126
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.767 0.228
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.782 0.186
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.591 0.182
XeF4 Xenon tetrafluoride rFXe 1.935 2.075 0.140
SF2 sulfur difluoride rSF 1.587 1.751 0.163
SiH2F2 difluorosilane rSiF 1.576 1.697 0.122
SO Sulfur monoxide rSO 1.481 1.623 0.142
SO Sulfur monoxide rOS 1.500 1.622 0.122
SO+ sulfur monoxide cation rOS 1.424 1.538 0.114
BrCl Bromine monochloride rClBr 2.136 2.286 0.150
BrF Bromine monofluoride rFBr 1.759 1.866 0.107
PF2 Phosphorus difluoride rPF 1.579 1.734 0.155
HSiCl Chlorosilylene rSiCl 2.067 2.239 0.172
SiCl Clorosilylidyne rSiCl 2.061 2.233 0.171
PO Phosphorus monoxide rPO 1.476 1.582 0.107
SeCl2 Selenium Dichloride rClSe 2.157 2.291 0.134
IO Iodine monoxide rIO 1.868 2.007 0.140
SiBr Silicon monobromide rSiBr 2.209 2.369 0.160
SiBr+ Silicon monobromide cation rSiBr 2.095 2.230 0.134
SiF3 Silicon trifluoride radical rFSi 1.565 1.695 0.130
ClO Monochlorine monoxide rClO 1.596 1.742 0.146
BrO Bromine monoxide rOBr 1.718 1.854 0.136
BrO+ Bromine monoxide cation rOBr 1.635 1.746 0.111
SF Monosulfur monofluoride rSF 1.599 1.749 0.150
FSN Thiazyl fluoride rFS 1.643 1.857 0.214
BH3PH3 borane phosphine rBP 1.937 2.059 0.122
S4 Sulfur tetramer rSS 2.155 2.338 0.183
S4 Sulfur tetramer rSS 1.898 2.061 0.163
CaS Calcium sulfide rSCa 2.318 2.559 0.241
SSO Disulfur monoxide rSS 1.884 2.064 0.180
SSO Disulfur monoxide rSO 1.456 1.626 0.170
OPCl Phosphorus oxychloride rPCl 2.059 2.251 0.193
OPCl Phosphorus oxychloride rPO 1.462 1.563 0.101
AlBr Aluminum monobromide rAlBr 2.295 2.446 0.151
S2 Sulfur diatomic rSS 1.889 2.046 0.157
S2N2 Disulfur dinitride rNS 1.642 1.793 0.151
AlI Aluminum monoiodide rAlI 2.537 2.666 0.128
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.845 0.242
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.645 0.240
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
Si2H2 disilyne rSiSi 2.215 2.318 0.102
HOSH hydrogen thioperoxide rSO 1.662 1.807 0.145
SFCl Sulfur chloride fluoride rSCl 1.994 2.181 0.187
SFCl Sulfur chloride fluoride rFS 1.606 1.763 0.157
CaC Calcium monocarbide rCCa 2.302 2.478 0.177
111 molecules.