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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 mPW1PW91/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.674 0.189
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.902 0.104
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.157 0.131
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.905 0.124
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.926 0.123
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.917 0.104
CH3OCl methyl hypochlorite rOCl 1.674 1.829 0.155
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.220 0.182
CaO Calcium monoxide rOCa 1.822 2.117 0.295
SiF2 Silicon difluoride rFSi 1.590 1.698 0.108
CCl2 dichloromethylene rCCl 1.711 1.835 0.124
CFCl chlorofluoromethylene rCCl 1.714 1.863 0.149
SF6 Sulfur Hexafluoride rSF 1.561 1.720 0.159
SO2F2 Sulfuryl fluoride rFS 1.530 1.734 0.204
SO2F2 Sulfuryl fluoride rOS 1.405 1.580 0.175
HNCS Isothiocyanic acid rCN 1.207 1.628 0.421
HNCS Isothiocyanic acid rCS 1.567 1.187 -0.379
CH3SO2NH2 methanesulfonamide rCN 1.207 1.787 0.580
CCl carbon monochloride rCCl 1.649 1.786 0.137
CBr Carbon monobromide rCBr 1.821 1.924 0.103
SiH2Cl2 dichlorosilane rSiCl 2.033 2.164 0.131
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
SO3 Sulfur trioxide rSO 1.418 1.603 0.185
AlCl3 Aluminum trichloride rAlCl 2.060 2.161 0.101
HClO4 perchloric acid rOCl 1.641 1.921 0.280
HClO4 perchloric acid rOCl 1.404 1.684 0.280
HClO4 perchloric acid rOCl 1.414 1.674 0.260
ClFO3 Perchloryl fluoride rClO 1.400 1.669 0.269
ClFO3 Perchloryl fluoride rFCl 1.598 1.867 0.269
PF5 Phosphorus pentafluoride rPF 1.534 1.666 0.132
PF5 Phosphorus pentafluoride rFP 1.577 1.684 0.107
H2SO4 Sulfuric acid rSO 1.574 1.770 0.196
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
SOCl2 thionyl chloride rSCl 2.076 2.299 0.223
SOCl2 thionyl chloride rSO 1.443 1.587 0.144
PCl3 Phosphorus trichloride rPCl 2.043 2.212 0.169
Br2 Bromine diatomic rBrBr 2.281 2.438 0.157
Cl2+ chlorine diatomic cation rClCl 1.892 2.096 0.205
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.190
F2SO Thionyl Fluoride rFS 1.585 1.755 0.170
F2SO Thionyl Fluoride rOS 1.413 1.567 0.154
PF3 Phosphorus trifluoride rFP 1.561 1.695 0.134
SF4 Sulfur tetrafluoride rSF 1.545 1.720 0.175
SF4 Sulfur tetrafluoride rSF 1.646 1.773 0.127
AsCl3 Arsenous trichloride rClAs 2.166 2.279 0.114
BrF3 Bromine trifluoride rFBr 1.721 1.843 0.122
BrF5 bromine pentafluoride rFBr 1.689 1.848 0.159
BrF5 bromine pentafluoride rFBr 1.774 1.877 0.103
PBr3 Phosphorus tribromide rPBr 2.220 2.343 0.122
ClF Chlorine monofluoride rFCl 1.628 1.753 0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
HOCl hypochlorous acid rClO 1.691 1.818 0.127
Cl2O Dichlorine monoxide rClO 1.696 1.821 0.125
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.281 0.205
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
He2+ helium dimer cation rHeHe 1.081 1.208 0.128
GeCl Germanium monochloride rClGe 2.164 2.276 0.112
CaBr Calcium monobromide rCaBr 2.594 2.804 0.210
S2Cl2 Disulfur dichloride rSS 1.931 2.124 0.193
S2Cl2 Disulfur dichloride rSCl 2.057 2.242 0.185
SiHCl3 Trichlorosilane rSiCl 2.020 2.150 0.130
Cl3PO Phosphoryl chloride rPCl 1.989 2.175 0.186
Cl3PO Phosphoryl chloride rPO 1.455 1.574 0.119
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.141 0.122
PCl5 Phosphorus pentachloride rPCl 2.124 2.305 0.181
PCl5 Phosphorus pentachloride rPCl 2.020 2.197 0.177
OClO Chlorine dioxide rClO 1.470 1.707 0.237
S8 Octasulfur rSS 2.059 2.222 0.163
SCl2 Sulfur dichloride rSCl 2.013 2.198 0.186
SiF+ silicon monofluoride cation rFSi 1.527 1.648 0.121
SiF silicon monofluoride rSiF 1.604 1.714 0.109
LiK Lithium Potassium rLiK 3.270 3.404 0.134
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
CaOH Calcium monohydroxide rOCa 1.976 2.086 0.110
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
P4 Phosphorus tetramer rPP 2.210 2.369 0.159
As4 Arsenic tetramer rAsAs 2.435 2.544 0.109
Cu2 Copper dimer rCuCu 2.220 2.028 -0.192
NCl nitrogen monochloride rNCl 1.611 1.778 0.168
PS phosphorus sulfide rPS 1.900 2.015 0.115
ClOOCl Dichlorine dioxide rOCl 1.704 1.882 0.178
Ar2 Argon dimer rArAr 3.758 4.088 0.330
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
P2H4 H2PPH2 rPP 2.219 2.333 0.114
H2S2 Disulfane rSS 2.056 2.233 0.176
SiH3Cl chlorosilane rSiCl 2.051 2.183 0.133
F3PO Phosphoryl fluoride rFP 1.524 1.664 0.140
F3PO Phosphoryl fluoride rPO 1.436 1.551 0.115
SiH3F monofluorosilane rSiF 1.595 1.701 0.106
SiCl2 Dichlorosilylene rSiCl 2.076 2.218 0.142
AlCl Aluminum monochloride rAlCl 2.130 2.275 0.145
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.731 0.192
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.577 0.168
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.747 0.151
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.264 0.234
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
CaF Calcium monofluoride rFCa 1.967 2.105 0.138
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rOS 1.500 1.625 0.125
SO+ sulfur monoxide cation rOS 1.424 1.546 0.122
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.388 0.348
BrCl Bromine monochloride rClBr 2.136 2.306 0.170
NBr nitrogen monobromide rNBr 1.765 1.910 0.145
PO- phosphorus monoxide anion rOP 1.540 1.673 0.133
PO Phosphorus monoxide rPO 1.476 1.586 0.110
CaH Calcium monohydride rCaH 2.003 2.166 0.163
SiBr Silicon monobromide rSiBr 2.209 2.337 0.128
SiF3 Silicon trifluoride radical rFSi 1.565 1.679 0.114
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
SCl sulfur monochloride rSCl 1.975 2.163 0.188
CaCl calcium monochloride rClCa 2.437 2.677 0.240
BrO Bromine monoxide rOBr 1.718 1.854 0.137
PF+ phosphorus monofluoride cation rFP 1.500 1.647 0.147
SF Monosulfur monofluoride rSF 1.599 1.728 0.129
FSN Thiazyl fluoride rFS 1.643 1.812 0.169
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 2.244 0.186
OPCl Phosphorus oxychloride rPO 1.462 1.567 0.105
S2 Sulfur diatomic rSS 1.889 2.039 0.150
S2+ sulfur dimer cation rSS 1.825 1.956 0.131
S2N2 Disulfur dinitride rNS 1.642 1.798 0.157
K2 Potassium dimer rKK 3.905 4.012 0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.659 -0.231
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.635 0.230
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.830 0.227
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.871 0.158
CaC Calcium monocarbide rCCa 2.302 2.474 0.173
134 molecules.