return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 B1B95/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.672 0.187
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.151 0.125
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.903 0.122
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.882 0.106
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.924 0.121
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.916 0.103
CH3OCl methyl hypochlorite rOCl 1.674 1.827 0.153
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.218 0.180
CaO Calcium monoxide rOCa 1.822 2.125 0.303
SiF2 Silicon difluoride rFSi 1.590 1.695 0.105
CCl2 dichloromethylene rCCl 1.711 1.838 0.127
CFCl chlorofluoromethylene rCCl 1.714 1.861 0.147
SF6 Sulfur Hexafluoride rSF 1.561 1.719 0.159
SO2F2 Sulfuryl fluoride rFS 1.530 1.730 0.200
SO2F2 Sulfuryl fluoride rOS 1.405 1.578 0.173
HNCS Isothiocyanic acid rCN 1.207 1.626 0.420
HNCS Isothiocyanic acid rCS 1.567 1.184 -0.382
CH3SO2NH2 methanesulfonamide rCN 1.207 1.782 0.575
CCl carbon monochloride rCCl 1.649 1.788 0.139
CBr Carbon monobromide rCBr 1.821 1.923 0.102
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
SO3 Sulfur trioxide rSO 1.418 1.603 0.186
HClO4 perchloric acid rOCl 1.404 1.684 0.280
HClO4 perchloric acid rOCl 1.641 1.918 0.277
HClO4 perchloric acid rOCl 1.414 1.674 0.260
ClFO3 Perchloryl fluoride rFCl 1.598 1.873 0.275
ClFO3 Perchloryl fluoride rClO 1.400 1.670 0.270
PF5 Phosphorus pentafluoride rPF 1.534 1.665 0.131
PF5 Phosphorus pentafluoride rFP 1.577 1.681 0.104
H2SO4 Sulfuric acid rSO 1.574 1.773 0.199
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
SOCl2 thionyl chloride rSCl 2.076 2.302 0.226
SOCl2 thionyl chloride rSO 1.443 1.587 0.144
PCl3 Phosphorus trichloride rPCl 2.043 2.211 0.168
Br2 Bromine diatomic rBrBr 2.281 2.438 0.157
Cl2+ chlorine diatomic cation rClCl 1.892 2.098 0.207
Cl2 Chlorine diatomic rClCl 1.988 2.175 0.187
F2SO Thionyl Fluoride rFS 1.585 1.752 0.166
F2SO Thionyl Fluoride rOS 1.413 1.564 0.151
PF3 Phosphorus trifluoride rFP 1.561 1.693 0.132
SF4 Sulfur tetrafluoride rSF 1.545 1.721 0.176
SF4 Sulfur tetrafluoride rSF 1.646 1.771 0.125
AsCl3 Arsenous trichloride rClAs 2.166 2.274 0.109
BrF3 Bromine trifluoride rFBr 1.721 1.845 0.124
BrF5 bromine pentafluoride rFBr 1.689 1.849 0.160
BrF5 bromine pentafluoride rFBr 1.774 1.878 0.104
PBr3 Phosphorus tribromide rPBr 2.220 2.337 0.117
ClF Chlorine monofluoride rFCl 1.628 1.755 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.768 0.172
ClF3 Chlorine trifluoride rFCl 1.697 1.847 0.150
HOCl hypochlorous acid rClO 1.691 1.821 0.130
Cl2O Dichlorine monoxide rClO 1.696 1.823 0.127
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.287 0.211
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
He2+ helium dimer cation rHeHe 1.081 1.213 0.132
GeCl Germanium monochloride rClGe 2.164 2.274 0.110
CaBr Calcium monobromide rCaBr 2.594 2.803 0.209
S2Cl2 Disulfur dichloride rSCl 2.057 2.246 0.189
S2Cl2 Disulfur dichloride rSS 1.931 2.117 0.186
SiHCl3 Trichlorosilane rSiCl 2.020 2.147 0.127
Cl3PO Phosphoryl chloride rPCl 1.989 2.174 0.185
Cl3PO Phosphoryl chloride rPO 1.455 1.573 0.118
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.138 0.119
PCl5 Phosphorus pentachloride rPCl 2.124 2.300 0.176
PCl5 Phosphorus pentachloride rPCl 2.020 2.194 0.174
OClO Chlorine dioxide rClO 1.470 1.710 0.240
S8 Octasulfur rSS 2.059 2.221 0.162
SCl2 Sulfur dichloride rSCl 2.013 2.199 0.186
SiF+ silicon monofluoride cation rFSi 1.527 1.645 0.119
SiF silicon monofluoride rSiF 1.604 1.713 0.109
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
Ne2 Neon dimer rNeNe 3.100 2.997 -0.103
P4 Phosphorus tetramer rPP 2.210 2.362 0.152
NCl nitrogen monochloride rNCl 1.611 1.779 0.168
PS phosphorus sulfide rPS 1.900 2.013 0.113
ClOOCl Dichlorine dioxide rOCl 1.704 1.876 0.172
Ar2 Argon dimer rArAr 3.758 4.032 0.274
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
P2H4 H2PPH2 rPP 2.219 2.330 0.111
H2S2 Disulfane rSS 2.056 2.228 0.172
SiH3Cl chlorosilane rSiCl 2.051 2.180 0.129
F3PO Phosphoryl fluoride rFP 1.524 1.664 0.140
F3PO Phosphoryl fluoride rPO 1.436 1.549 0.113
SiH3F monofluorosilane rSiF 1.595 1.701 0.106
SiCl2 Dichlorosilylene rSiCl 2.076 2.215 0.139
AlCl Aluminum monochloride rAlCl 2.130 2.271 0.141
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.726 0.187
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.575 0.166
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.742 0.146
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.255 0.225
SF5Cl sulfur chloropentafluoride rFS 1.576 1.728 0.152
CaF Calcium monofluoride rFCa 1.967 2.110 0.143
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rOS 1.500 1.622 0.122
SO+ sulfur monoxide cation rOS 1.424 1.543 0.119
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.380 0.340
BrCl Bromine monochloride rClBr 2.136 2.306 0.170
NBr nitrogen monobromide rNBr 1.765 1.908 0.143
Be2 Beryllium diatomic rBeBe 2.460 2.578 0.118
PO- phosphorus monoxide anion rOP 1.540 1.672 0.132
PO Phosphorus monoxide rPO 1.476 1.583 0.107
CaH Calcium monohydride rCaH 2.003 2.168 0.165
SiBr Silicon monobromide rSiBr 2.209 2.331 0.122
SiF3 Silicon trifluoride radical rFSi 1.565 1.677 0.112
ClO Monochlorine monoxide rClO 1.596 1.744 0.148
SCl sulfur monochloride rSCl 1.975 2.158 0.183
CaCl calcium monochloride rClCa 2.437 2.679 0.242
BrO Bromine monoxide rOBr 1.718 1.849 0.131
PF+ phosphorus monofluoride cation rFP 1.500 1.644 0.143
SF Monosulfur monofluoride rSF 1.599 1.728 0.128
FSN Thiazyl fluoride rFS 1.643 1.809 0.166
CaS Calcium sulfide rSCa 2.318 2.609 0.291
SSO Disulfur monoxide rSS 1.884 2.061 0.177
SSO Disulfur monoxide rSO 1.456 1.621 0.165
OPCl Phosphorus oxychloride rPCl 2.059 2.240 0.181
OPCl Phosphorus oxychloride rPO 1.462 1.564 0.102
S2 Sulfur diatomic rSS 1.889 2.039 0.149
S2+ sulfur dimer cation rSS 1.825 1.956 0.131
S2N2 Disulfur dinitride rNS 1.642 1.794 0.152
Mg2 Magnesium diatomic rMgMg 3.891 3.762 -0.128
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.635 0.230
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.828 0.225
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.868 0.155
Al2 Aluminum diatomic rAlAl 2.701 2.545 -0.156
ClS2 Sulfur chloride rSCl 2.071 2.283 0.212
ClS2 Sulfur chloride rSS 1.906 2.055 0.149
ONNO NO dimer rNN 2.236 2.003 -0.233
CaC Calcium monocarbide rCCa 2.302 2.484 0.182
134 molecules.