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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 B3PW91/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2S Dimethyl sulfone rSO 1.431 1.637 0.206
C2H6O2S Dimethyl sulfone rCS 1.777 1.878 0.101
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.910 0.112
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.163 0.137
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.913 0.132
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.909 0.119
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.884 0.104
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C2H4O3 trioxolane124 rCN 1.303 2.267 0.964
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.935 0.132
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.440 0.341
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.926 0.113
CH3OCl methyl hypochlorite rOCl 1.674 1.839 0.165
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.228 0.190
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.897 0.118
CaO Calcium monoxide rOCa 1.822 2.122 0.299
SiF2 Silicon difluoride rFSi 1.590 1.703 0.113
CCl2 dichloromethylene rCCl 1.711 1.843 0.132
CFCl chlorofluoromethylene rCCl 1.714 1.872 0.158
HCCl Chloromethylene rCCl 1.696 1.825 0.129
SF6 Sulfur Hexafluoride rSF 1.561 1.728 0.167
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
SO2F2 Sulfuryl fluoride rOS 1.405 1.584 0.179
C4H6 1-Methylcyclopropene rCH 1.085 4.221 3.136
C4H6 1-Methylcyclopropene rCH 1.087 3.435 2.348
C4H6 1-Methylcyclopropene rCC 1.476 2.273 0.797
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.525 0.455
C4H6 1-Methylcyclopropene rCC 1.515 1.092 -0.423
C4H6 1-Methylcyclopropene rCC 1.300 1.522 0.222
CH3SO2NH2 methanesulfonamide rCN 1.207 1.802 0.595
NHCl2 dichloroamine rNCl 1.760 1.877 0.117
CCl carbon monochloride rCCl 1.649 1.790 0.141
CBr Carbon monobromide rCBr 1.821 1.929 0.108
SiH2Cl2 dichlorosilane rSiCl 2.033 2.169 0.136
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.235 0.197
SO2 Sulfur dioxide rSO 1.432 1.606 0.174
SO3 Sulfur trioxide rSO 1.418 1.609 0.191
AlCl3 Aluminum trichloride rAlCl 2.060 2.166 0.106
KCl Potassium Chloride rKCl 2.667 2.810 0.144
HClO4 perchloric acid rOCl 1.641 1.946 0.305
HClO4 perchloric acid rOCl 1.404 1.687 0.283
HClO4 perchloric acid rOCl 1.414 1.677 0.263
ClFO3 Perchloryl fluoride rFCl 1.598 1.885 0.287
ClFO3 Perchloryl fluoride rClO 1.400 1.673 0.273
PF5 Phosphorus pentafluoride rPF 1.534 1.672 0.138
PF5 Phosphorus pentafluoride rFP 1.577 1.689 0.112
H2SO4 Sulfuric acid rSO 1.574 1.784 0.210
H2SO4 Sulfuric acid rSO 1.422 1.602 0.180
SOCl2 thionyl chloride rSCl 2.076 2.313 0.237
SOCl2 thionyl chloride rSO 1.443 1.592 0.149
PCl3 Phosphorus trichloride rPCl 2.043 2.220 0.177
Br2 Bromine diatomic rBrBr 2.281 2.446 0.165
KBr Potassium Bromide rKBr 2.821 2.927 0.106
Cl2+ chlorine diatomic cation rClCl 1.892 2.106 0.215
Cl2 Chlorine diatomic rClCl 1.988 2.186 0.198
F2SO Thionyl Fluoride rFS 1.585 1.766 0.180
F2SO Thionyl Fluoride rOS 1.413 1.571 0.159
PF3 Phosphorus trifluoride rFP 1.561 1.700 0.139
SF4 Sulfur tetrafluoride rSF 1.545 1.728 0.183
SF4 Sulfur tetrafluoride rSF 1.646 1.781 0.135
AsCl3 Arsenous trichloride rClAs 2.166 2.287 0.121
BrF3 Bromine trifluoride rFBr 1.721 1.853 0.132
BrF3 Bromine trifluoride rFBr 1.810 1.915 0.105
BrF5 bromine pentafluoride rFBr 1.689 1.858 0.169
BrF5 bromine pentafluoride rFBr 1.774 1.888 0.114
CaBr2 Calcium dibromide rCaBr 2.616 2.751 0.135
PBr3 Phosphorus tribromide rPBr 2.220 2.351 0.130
ClF Chlorine monofluoride rFCl 1.628 1.760 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
ClF3 Chlorine trifluoride rFCl 1.697 1.858 0.162
HOCl hypochlorous acid rClO 1.697 1.825 0.128
Cl2O Dichlorine monoxide rClO 1.696 1.829 0.133
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.299 0.223
SO2Cl2 Sulfuryl chloride rSO 1.443 1.600 0.157
He2+ helium diatomic cation rHeHe 1.081 1.220 0.139
GeCl Germanium monochloride rClGe 2.164 2.280 0.116
CaBr Calcium monobromide rCaBr 2.594 2.809 0.215
ClSSCl Disulfur dichloride rSCl 2.057 2.255 0.198
ClSSCl Disulfur dichloride rSS 1.931 2.123 0.192
SiHCl3 Trichlorosilane rSiCl 2.020 2.155 0.135
NCl3 nitrogen trichloride rNCl 1.754 1.894 0.140
Cl3PO Phosphoryl chloride rPCl 1.989 2.185 0.196
Cl3PO Phosphoryl chloride rPO 1.455 1.577 0.122
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.147 0.128
PCl5 Phosphorus pentachloride rPCl 2.124 2.314 0.190
PCl5 Phosphorus pentachloride rPCl 2.020 2.207 0.187
OClO Chlorine dioxide rClO 1.470 1.714 0.244
S8 Octasulfur rSS 2.059 2.230 0.171
SCl2 Sulfur dichloride rSCl 2.013 2.206 0.194
SiF+ silicon monofluoride cation rFSi 1.527 1.652 0.125
SiF silicon monofluoride rSiF 1.604 1.718 0.113
LiK Lithium Potassium rLiK 3.270 3.406 0.136
GaP Gallium monophosphide rPGa 2.450 2.284 -0.166
PO2 Phosphorus dioxide rPO 1.467 1.605 0.138
CaOH Calcium monohydroxide rOCa 1.976 2.091 0.115
P4 Phosphorus tetramer rPP 2.210 2.376 0.166
As4 Arsenic tetramer rAsAs 2.435 2.551 0.116
Cu2 Copper diatomic rCuCu 2.220 2.025 -0.195
NCl nitrogen monochloride rNCl 1.611 1.782 0.171
PS phosphorus sulfide rPS 1.900 2.021 0.121
ClOOCl Dichlorine dioxide rOCl 1.704 1.907 0.203
Ar2+ Argon diatomic cation rArAr 2.320 2.701 0.381
S3 Sulfur trimer rSS 1.917 2.090 0.173
Si2 Silicon diatomic rSiSi 2.246 2.358 0.112
ClNO2 Nitryl chloride rNCl 1.840 1.969 0.129
P2H4 Diphosphine rPP 2.219 2.343 0.124
H2S2 Disulfane rSS 2.056 2.241 0.184
SeF4 Selenium tetrafluoride rFSe 1.682 1.785 0.103
SiHF3 trifluorosilane rSiF 1.563 1.668 0.105
SiH3Cl chlorosilane rSiCl 2.051 2.188 0.138
F3PO Phosphoryl fluoride rFP 1.524 1.670 0.146
F3PO Phosphoryl fluoride rPO 1.436 1.555 0.119
SiH3F monofluorosilane rSiF 1.595 1.704 0.110
SiCl2 Dichlorosilylene rSiCl 2.076 2.224 0.148
HSiBr monobromosilylene rSiBr 2.237 2.350 0.113
AlCl Aluminum monochloride rAlCl 2.130 2.279 0.149
ClF5 chlorinepentafluoride rFCl 1.650 1.820 0.170
FSSF Difluorodisulfane rSS 1.890 2.116 0.226
FSSF Difluorodisulfane rFS 1.635 1.770 0.135
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.740 0.201
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.580 0.171
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.756 0.160
KrF2 Krypton difluoride rFKr 1.875 2.032 0.157
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.280 0.250
SF5Cl sulfur chloropentafluoride rFS 1.576 1.741 0.165
SF2 sulfur difluoride rSF 1.587 1.735 0.148
SiH2F2 difluorosilane rSiF 1.576 1.686 0.110
CaF Calcium monofluoride rFCa 1.967 2.112 0.145
SO Sulfur monoxide rSO 1.481 1.630 0.149
SO Sulfur monoxide rOS 1.500 1.631 0.131
SO+ sulfur monoxide cation rOS 1.424 1.552 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.395 0.355
HSSSH trisulfane rHS 1.344 2.234 0.891
HSSSH trisulfane rSS 2.053 2.234 0.181
HSSSH trisulfane rSS 2.054 2.234 0.180
BrCl Bromine monochloride rClBr 2.136 2.314 0.178
PF2 Phosphorus difluoride rPF 1.579 1.714 0.134
HSiCl Chlorosilylene rSiCl 2.067 2.231 0.164
SiCl Clorosilylidyne rSiCl 2.061 2.224 0.163
NBr nitrogen monobromide rNBr 1.765 1.913 0.148
PO- phosphorus monoxide anion rOP 1.540 1.679 0.139
PO Phosphorus monoxide rPO 1.476 1.591 0.115
CaH Calcium monohydride rCaH 2.003 2.169 0.167
SeCl2 Selenium Dichloride rClSe 2.157 2.309 0.152
SiBr Silicon monobromide rSiBr 2.209 2.341 0.132
SiBr+ Silicon monobromide cation rSiBr 2.095 2.218 0.122
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
MgCl magnesium monochloride rMgCl 2.199 2.303 0.104
ClO Monochlorine monoxide rClO 1.596 1.749 0.153
SCl sulfur monochloride rSCl 1.975 2.169 0.194
FOO Dioxygen monofluoride radical rFO 1.649 1.812 0.163
CaCl calcium monochloride rClCa 2.437 2.682 0.245
BrO Bromine monoxide rOBr 1.718 1.856 0.138
BrO+ Bromine monoxide cation rOBr 1.635 1.747 0.112
PF+ phosphorus monofluoride cation rFP 1.500 1.652 0.151
PF phosphorus monofluoride rFP 1.593 1.723 0.131
SF Monosulfur monofluoride rSF 1.599 1.734 0.134
PCl phosphorus chloride rPCl 2.018 2.196 0.178
FSN Thiazyl fluoride rFS 1.643 1.824 0.181
FSN Thiazyl fluoride rNS 1.448 1.548 0.100
S4 Sulfur tetramer rSS 2.155 2.718 0.563
S4 Sulfur tetramer rSS 1.898 2.047 0.149
CaS Calcium sulfide rSCa 2.318 2.613 0.295
AlP Aluminum monophosphide rAlP 2.400 2.300 -0.100
SSO Disulfur monoxide rSS 1.884 2.071 0.187
SSO Disulfur monoxide rSO 1.456 1.627 0.170
OPCl Phosphorus oxychloride rPCl 2.059 2.254 0.195
OPCl Phosphorus oxychloride rPO 1.462 1.572 0.110
AlBr Aluminum monobromide rAlBr 2.295 2.402 0.107
S2 Sulfur diatomic rSS 1.889 2.045 0.156
S2+ sulfur diatomic cation rSS 1.825 1.964 0.139
S2N2 Disulfur dinitride rNS 1.642 1.807 0.165
K2 Potassium diatomic rKK 3.905 4.010 0.105
Mg2 Magnesium diatomic rMgMg 3.891 3.672 -0.219
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.847 0.244
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.638 0.233
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.885 0.172
Al2 Aluminum diatomic rAlAl 2.701 2.552 -0.149
ClS2 Sulfur chloride rSCl 2.071 2.291 0.220
ClS2 Sulfur chloride rSS 1.906 2.063 0.157
HOSH hydrogen thioperoxide rSO 1.662 1.809 0.147
SFCl Sulfur chloride fluoride rSCl 1.994 2.199 0.205
SFCl Sulfur chloride fluoride rFS 1.606 1.743 0.137
CaC Calcium monocarbide rCCa 2.302 2.483 0.182
188 molecules.