return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 M06-2X/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.676 0.191
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
C3H3NO Isoxazole rCH 1.075 1.432 0.357
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.436 0.337
CH3OCl methyl hypochlorite rOCl 1.674 1.809 0.135
CaO Calcium monoxide rOCa 1.822 2.122 0.300
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
CFCl chlorofluoromethylene rCCl 1.714 1.858 0.144
HCCl Chloromethylene rCCl 1.696 1.819 0.122
SF6 Sulfur Hexafluoride rSF 1.561 1.700 0.139
SO2F2 Sulfuryl fluoride rFS 1.530 1.703 0.173
SO2F2 Sulfuryl fluoride rOS 1.405 1.575 0.170
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.430 2.343
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.821 0.734
C4H6 1-Methylcyclopropene rCH 1.098 1.776 0.678
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.522 0.452
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.521 0.221
CH3SO2NH2 methanesulfonamide rCN 1.207 1.755 0.548
CBr Carbon monobromide rCBr 1.821 1.931 0.111
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.223 0.185
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
SO3 Sulfur trioxide rSO 1.418 1.590 0.172
HClO4 perchloric acid rOCl 1.404 1.678 0.274
HClO4 perchloric acid rOCl 1.414 1.670 0.256
HClO4 perchloric acid rOCl 1.641 1.840 0.199
PF5 Phosphorus pentafluoride rPF 1.534 1.654 0.120
Br2 Bromine diatomic rBrBr 2.281 2.427 0.146
Cl2+ chlorine diatomic cation rClCl 1.892 2.082 0.190
Cl2 Chlorine diatomic rClCl 1.988 2.169 0.181
F2SO Thionyl Fluoride rOS 1.413 1.562 0.149
F2SO Thionyl Fluoride rFS 1.585 1.727 0.141
SF4 Sulfur tetrafluoride rSF 1.545 1.701 0.156
SF4 Sulfur tetrafluoride rSF 1.646 1.752 0.106
AsCl3 Arsenous trichloride rClAs 2.166 2.272 0.106
CaBr2 Calcium dibromide rCaBr 2.616 2.736 0.120
PBr3 Phosphorus tribromide rPBr 2.220 2.334 0.114
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.697 1.823 0.126
HOCl hypochlorous acid rClO 1.697 1.800 0.103
He2+ helium diatomic cation rHeHe 1.081 1.187 0.106
GeCl Germanium monochloride rClGe 2.164 2.287 0.123
CaBr Calcium monobromide rCaBr 2.594 2.794 0.200
NCl3 nitrogen trichloride rNCl 1.754 1.862 0.109
OClO Chlorine dioxide rClO 1.470 1.694 0.224
SCl2 Sulfur dichloride rSCl 2.013 2.192 0.180
SiF+ silicon monofluoride cation rFSi 1.527 1.641 0.114
SiF silicon monofluoride rSiF 1.604 1.708 0.103
NaK Sodium Potassium rNaK 3.589 3.391 -0.198
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
Ne2 Neon diatomic rNeNe 3.100 2.636 -0.464
As4 Arsenic tetramer rAsAs 2.435 2.540 0.105
NCl nitrogen monochloride rNCl 1.611 1.785 0.175
PS phosphorus sulfide rPS 1.900 2.005 0.105
ClOOCl Dichlorine dioxide rOCl 1.704 1.827 0.123
Ar2+ Argon diatomic cation rArAr 2.320 2.607 0.287
Ar2 Argon diatomic rArAr 3.758 4.007 0.249
S3 Sulfur trimer rSS 1.917 2.070 0.153
H2S2 Disulfane rSS 2.056 2.230 0.174
SiH3Cl chlorosilane rSiCl 2.051 2.181 0.130
SiH3F monofluorosilane rSiF 1.595 1.697 0.102
HSiBr monobromosilylene rSiBr 2.237 2.345 0.108
AlCl Aluminum monochloride rAlCl 2.130 2.277 0.147
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.576 0.167
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.704 0.165
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.724 0.128
KrF2 Krypton difluoride rFKr 1.875 1.983 0.108
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.236 0.206
SF5Cl sulfur chloropentafluoride rFS 1.576 1.713 0.137
SF2 sulfur difluoride rSF 1.587 1.714 0.126
SiH2F2 difluorosilane rSiF 1.576 1.678 0.102
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rOS 1.500 1.610 0.110
SO+ sulfur monoxide cation rOS 1.424 1.531 0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.378 0.338
HSSSH trisulfane rHS 1.344 2.222 0.878
HSSSH trisulfane rSS 2.053 2.222 0.169
HSSSH trisulfane rSS 2.054 2.222 0.168
BrCl Bromine monochloride rClBr 2.136 2.296 0.160
PF2 Phosphorus difluoride rPF 1.579 1.697 0.118
HSiCl Chlorosilylene rSiCl 2.067 2.225 0.158
SiCl Clorosilylidyne rSiCl 2.061 2.219 0.158
NBr nitrogen monobromide rNBr 1.765 1.917 0.152
Be2 Beryllium diatomic rBeBe 2.460 2.801 0.341
CaH Calcium monohydride rCaH 2.003 2.163 0.161
SeCl2 Selenium Dichloride rClSe 2.157 2.294 0.137
SiBr Silicon monobromide rSiBr 2.209 2.339 0.130
SiBr+ Silicon monobromide cation rSiBr 2.095 2.210 0.115
SiF3 Silicon trifluoride radical rFSi 1.565 1.671 0.106
ClO Monochlorine monoxide rClO 1.596 1.740 0.144
SCl sulfur monochloride rSCl 1.975 2.162 0.187
BrO Bromine monoxide rOBr 1.718 1.849 0.131
SF Monosulfur monofluoride rSF 1.599 1.716 0.117
FSN Thiazyl fluoride rFS 1.643 1.780 0.137
S4 Sulfur tetramer rSS 1.898 2.056 0.158
S4 Sulfur tetramer rSS 2.155 2.287 0.132
CaS Calcium sulfide rSCa 2.318 2.608 0.290
SSO Disulfur monoxide rSS 1.884 2.046 0.162
SSO Disulfur monoxide rSO 1.456 1.608 0.152
OPCl Phosphorus oxychloride rPCl 2.059 2.233 0.175
AlBr Aluminum monobromide rAlBr 2.295 2.403 0.109
S2 Sulfur diatomic rSS 1.889 2.030 0.141
S2N2 Disulfur dinitride rNS 1.642 1.780 0.138
Na2 Sodium diatomic rNaNa 3.079 2.953 -0.126
K2 Potassium diatomic rKK 3.905 3.804 -0.101
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.644 0.239
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.779 0.176
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.830 0.117
HOSH hydrogen thioperoxide rSO 1.662 1.787 0.125
SFCl Sulfur chloride fluoride rSCl 1.994 2.183 0.189
SFCl Sulfur chloride fluoride rFS 1.606 1.722 0.116
CaC Calcium monocarbide rCCa 2.302 2.472 0.171
119 molecules.