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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 B1B95/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
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
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.898 0.100
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
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C2H4O3 trioxolane124 rCN 1.303 2.253 0.949
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.924 0.121
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.435 0.336
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
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.884 0.105
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
HCCl Chloromethylene rCCl 1.696 1.818 0.122
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
C4H6 1-Methylcyclopropene rCH 1.085 4.211 3.126
C4H6 1-Methylcyclopropene rCH 1.087 3.425 2.338
C4H6 1-Methylcyclopropene rCC 1.476 2.266 0.790
C4H6 1-Methylcyclopropene rCH 1.087 1.819 0.732
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.520 0.450
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.517 0.217
CH3SO2NH2 methanesulfonamide rCN 1.207 1.782 0.575
NHCl2 dichloroamine rNCl 1.760 1.864 0.104
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
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.223 0.185
SO2 Sulfur dioxide rSO 1.432 1.596 0.164
SO3 Sulfur trioxide rSO 1.418 1.600 0.183
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 1.661 0.127
PF5 Phosphorus pentafluoride rFP 1.577 1.679 0.102
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
CaBr2 Calcium dibromide rCaBr 2.616 2.744 0.128
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 1.697 1.815 0.118
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 diatomic cation rHeHe 1.081 1.213 0.132
GeCl Germanium monochloride rClGe 2.164 2.270 0.107
CaBr Calcium monobromide rCaBr 2.594 2.803 0.209
ClSSCl Disulfur dichloride rSCl 2.057 2.246 0.189
ClSSCl Disulfur dichloride rSS 1.931 2.117 0.186
SiHCl3 Trichlorosilane rSiCl 2.020 2.147 0.127
NCl3 nitrogen trichloride rNCl 1.754 1.881 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 1.706 0.236
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 diatomic 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 diatomic cation rArAr 2.320 2.665 0.345
Ar2 Argon diatomic rArAr 3.758 4.032 0.274
S3 Sulfur trimer rSS 1.917 2.081 0.164
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
P2H4 Diphosphine rPP 2.219 2.330 0.111
H2S2 Disulfane rSS 2.056 2.228 0.172
SiH3Cl chlorosilane rSiCl 2.051 2.178 0.127
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 1.699 0.104
SiCl2 Dichlorosilylene rSiCl 2.076 2.215 0.139
HSiBr monobromosilylene rSiBr 2.237 2.339 0.102
AlCl Aluminum monochloride rAlCl 2.130 2.271 0.141
ClF5 chlorinepentafluoride rFCl 1.650 1.809 0.159
FSSF Difluorodisulfane rSS 1.890 2.110 0.220
FSSF Difluorodisulfane rFS 1.635 1.758 0.123
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
KrF2 Krypton difluoride rFKr 1.875 2.015 0.140
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.255 0.225
SF5Cl sulfur chloropentafluoride rFS 1.576 1.728 0.152
SF2 sulfur difluoride rSF 1.587 1.725 0.138
SiH2F2 difluorosilane rSiF 1.576 1.680 0.104
CaF Calcium monofluoride rFCa 1.967 2.110 0.143
SO Sulfur monoxide rSO 1.481 1.622 0.141
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
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 2.306 0.170
PF2 Phosphorus difluoride rPF 1.579 1.704 0.125
HSiCl Chlorosilylene rSiCl 2.067 2.221 0.154
SiCl Clorosilylidyne rSiCl 2.061 2.214 0.153
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
SeCl2 Selenium Dichloride rClSe 2.157 2.297 0.140
SiBr Silicon monobromide rSiBr 2.209 2.331 0.122
SiBr+ Silicon monobromide cation rSiBr 2.095 2.207 0.112
SiF3 Silicon trifluoride radical rFSi 1.565 1.677 0.112
ClO Monochlorine monoxide rClO 1.596 1.742 0.146
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 1.847 0.130
BrO+ Bromine monoxide cation rOBr 1.635 1.739 0.104
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
S4 Sulfur tetramer rSS 2.155 2.497 0.342
S4 Sulfur tetramer rSS 1.898 2.039 0.141
CaS Calcium sulfide rSCa 2.318 2.609 0.291
AlP Aluminum monophosphide rAlP 2.400 2.293 -0.107
SSO Disulfur monoxide rSS 1.884 2.056 0.172
SSO Disulfur monoxide rSO 1.456 1.618 0.161
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 diatomic 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
HOSH hydrogen thioperoxide rSO 1.662 1.799 0.137
SFCl Sulfur chloride fluoride rSCl 1.994 2.186 0.192
SFCl Sulfur chloride fluoride rFS 1.606 1.734 0.128
CaC Calcium monocarbide rCCa 2.302 2.484 0.182
173 molecules.