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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 B3LYP/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.716 0.231
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.922 0.123
C2H6O2S Dimethyl sulfone rSO 1.431 1.676 0.245
C2H6O2S Dimethyl sulfone rCS 1.777 1.919 0.142
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
CH2BrCl Methane, bromochloro- rCCl 1.755 1.868 0.113
CH3CH2Cl Ethyl chloride rCCl 1.789 1.913 0.125
C2H3Cl Ethene, chloro- rCCl 1.726 1.834 0.108
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.938 0.140
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.888 0.122
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.819 0.109
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
CCl2O Phosgene rCCl 1.737 1.839 0.103
CHF2Cl difluorochloromethane rCCl 1.747 1.850 0.103
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.196 0.170
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.942 0.161
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.910 0.117
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.890 0.114
ClCOClCO Oxalyl chloride rCCl 1.744 1.845 0.101
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.939 0.149
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.834 0.105
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.908 0.110
C3H7SH 1-Propanethiol rCS 1.820 1.925 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.893 0.111
C6H5Cl chlorobenzene rCCl 1.725 1.840 0.115
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.914 0.134
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.851 0.109
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.825 0.107
C3H3NO Isoxazole rCH 1.075 1.454 0.379
C2H4O3 trioxolane124 rCN 1.303 2.303 1.000
C3H6S3 1,3,5-Trithiane rCS 1.801 1.902 0.101
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.850 0.114
C2H4S Thiirane rCS 1.815 1.942 0.127
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.963 0.160
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.913 0.117
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.926 0.107
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.460 0.361
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.956 0.143
CH2FCl fluorochloromethane rCCl 1.762 1.871 0.109
CH3OCl methyl hypochlorite rOCl 1.674 1.858 0.184
CHFClBr fluorochlorobromomethane rCCl 1.745 1.857 0.112
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.911 0.112
C5H6S Thiophene, 3-methyl- rCS 1.714 1.816 0.102
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.913 0.109
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.254 0.216
CH2CHCH2F Allyl Fluoride rCF 1.370 1.474 0.104
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.914 0.120
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.921 0.142
GaAs Gallium arsenide rGaAs 2.530 2.635 0.105
CaO Calcium monoxide rOCa 1.822 2.007 0.185
SiF2 Silicon difluoride rFSi 1.590 1.728 0.138
CCl2 dichloromethylene rCCl 1.711 1.867 0.156
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.913 0.102
CFCl chlorofluoromethylene rCCl 1.714 1.876 0.162
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
HCCl Chloromethylene rCCl 1.696 1.850 0.154
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.808 0.104
SF6 Sulfur Hexafluoride rSF 1.561 1.772 0.212
SO2F2 Sulfuryl fluoride rFS 1.530 1.801 0.271
SO2F2 Sulfuryl fluoride rOS 1.405 1.613 0.208
C4H6 1-Methylcyclopropene rCH 1.085 4.287 3.202
C4H6 1-Methylcyclopropene rCH 1.087 3.503 2.416
C4H6 1-Methylcyclopropene rCC 1.476 2.311 0.835
C4H6 1-Methylcyclopropene rCH 1.087 1.846 0.759
C4H6 1-Methylcyclopropene rCH 1.098 1.796 0.698
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.070 1.562 0.492
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C4H6 1-Methylcyclopropene rCC 1.300 1.563 0.263
CH3SO2NH2 methanesulfonamide rCN 1.207 1.837 0.630
NHCl2 dichloroamine rNCl 1.760 1.896 0.136
CCl carbon monochloride rCCl 1.649 1.817 0.168
CBr Carbon monobromide rCBr 1.821 1.956 0.135
SiH2Cl2 dichlorosilane rSiCl 2.033 2.197 0.164
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.262 0.224
CH2Cl chloromethyl radical rCCl 1.691 1.804 0.113
SeO2 Selenium dioxide rSeO 1.607 1.719 0.112
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
SO3 Sulfur trioxide rSO 1.418 1.638 0.220
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
KCl Potassium Chloride rKCl 2.667 2.884 0.218
LiCl lithium chloride rLiCl 2.021 2.161 0.140
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
I2 Iodine diatomic rII 2.665 2.823 0.158
C2Cl2 dichloroacetylene rCCl 1.612 1.725 0.114
HClO4 perchloric acid rOCl 1.641 1.977 0.336
HClO4 perchloric acid rOCl 1.404 1.733 0.329
HClO4 perchloric acid rOCl 1.414 1.723 0.309
ClFO3 Perchloryl fluoride rFCl 1.598 1.937 0.339
ClFO3 Perchloryl fluoride rClO 1.400 1.717 0.317
NaCl Sodium Chloride rNaCl 2.361 2.504 0.143
NaBr Sodium Bromide rNaBr 2.502 2.640 0.138
PF5 Phosphorus pentafluoride rPF 1.534 1.701 0.167
PF5 Phosphorus pentafluoride rFP 1.577 1.716 0.139
H2SO4 Sulfuric acid rSO 1.574 1.826 0.252
H2SO4 Sulfuric acid rSO 1.422 1.633 0.211
NaI Sodium Iodide rNaI 2.711 2.844 0.132
KH Potassium hydride rKH 2.243 2.356 0.114
SOCl2 thionyl chloride rSCl 2.076 2.331 0.255
SOCl2 thionyl chloride rSO 1.443 1.610 0.167
PCl3 Phosphorus trichloride rPCl 2.043 2.252 0.209
Br2 Bromine diatomic rBrBr 2.281 2.448 0.167
KBr Potassium Bromide rKBr 2.821 3.069 0.249
Cl2+ chlorine diatomic cation rClCl 1.892 2.118 0.227
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
F2SO Thionyl Fluoride rFS 1.585 1.815 0.229
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
PF3 Phosphorus trifluoride rFP 1.561 1.731 0.170
SF4 Sulfur tetrafluoride rSF 1.545 1.762 0.217
SF4 Sulfur tetrafluoride rSF 1.646 1.830 0.184
SiF4 Silicon tetrafluoride rSiF 1.554 1.659 0.105
AsCl3 Arsenous trichloride rClAs 2.166 2.320 0.154
AsF5 Arsenic pentafluoride rAsF 1.656 1.772 0.116
BrF3 Bromine trifluoride rFBr 1.721 1.888 0.167
BrF3 Bromine trifluoride rFBr 1.810 1.949 0.139
LiF lithium fluoride rLiF 1.564 1.701 0.137
BrF5 bromine pentafluoride rFBr 1.689 1.904 0.215
BrF5 bromine pentafluoride rFBr 1.774 1.927 0.153
IBr Iodine monobromide rBrI 2.469 2.630 0.161
CaBr2 Calcium dibromide rCaBr 2.616 2.782 0.166
PBr3 Phosphorus tribromide rPBr 2.220 2.404 0.184
SiBr4 Silicon tetrabromide rSiBr 2.183 2.337 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.809 0.212
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.199
HOCl hypochlorous acid rClO 1.697 1.843 0.145
ICl Iodine monochloride rClI 2.321 2.497 0.176
Cl2O Dichlorine monoxide rClO 1.696 1.846 0.151
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.325 0.249
SO2Cl2 Sulfuryl chloride rSO 1.443 1.629 0.186
HeH+ Helium hydride cation rHHe 0.790 0.586 -0.204
GeCl Germanium monochloride rClGe 2.164 2.313 0.150
CaBr Calcium monobromide rCaBr 2.594 2.828 0.234
ClSSCl Disulfur dichloride rSS 1.931 2.154 0.223
ClSSCl Disulfur dichloride rSCl 2.057 2.275 0.218
SiHCl3 Trichlorosilane rSiCl 2.020 2.185 0.165
NCl3 nitrogen trichloride rNCl 1.754 1.912 0.158
Cl3PO Phosphoryl chloride rPCl 1.989 2.227 0.238
Cl3PO Phosphoryl chloride rPO 1.455 1.587 0.132
SbCl3 Antimony Trichloride rSbCl 2.333 2.461 0.128
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.180 0.161
PCl5 Phosphorus pentachloride rPCl 2.020 2.255 0.235
PCl5 Phosphorus pentachloride rPCl 2.124 2.344 0.220
OClO Chlorine dioxide rClO 1.470 1.744 0.275
GeCl2 Germanium dichloride rClGe 2.186 2.309 0.123
S8 Octasulfur rSS 2.059 2.259 0.200
SCl2 Sulfur dichloride rSCl 2.013 2.228 0.215
SiF+ silicon monofluoride cation rFSi 1.527 1.671 0.144
LiK Lithium Potassium rLiK 3.270 3.514 0.244
NaK Sodium Potassium rNaK 3.589 3.707 0.118
GaP Gallium monophosphide rPGa 2.450 2.323 -0.127
SiC2 Silicon dicarbide rCSi 1.836 1.953 0.117
SiP Silicon monophosphide rSiP 2.078 2.204 0.126
LiO lithium oxide rLiO 1.688 1.829 0.141
PO2 Phosphorus dioxide rPO 1.467 1.618 0.152
Ne2 Neon diatomic rNeNe 3.100 2.940 -0.160
Ne2+ Neon diatomic cation rNeNe 1.765 1.889 0.124
P2 Phosphorus diatomic rPP 1.893 2.007 0.113
P4 Phosphorus tetramer rPP 2.210 2.405 0.195
Se2 Selenium diatomic rSeSe 2.166 2.295 0.129
As4 Arsenic tetramer rAsAs 2.435 2.565 0.130
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
SiSe Silicon Monoselenide rSiSe 2.058 2.174 0.116
AlS Aluminum sulfide rAlS 2.029 2.144 0.115
PS phosphorus sulfide rPS 1.900 2.053 0.153
ClOOCl Dichlorine dioxide rOCl 1.704 1.916 0.212
NaLi lithium sodium rLiNa 2.889 3.046 0.157
LiS Lithium monosulfide rLiS 2.150 2.260 0.111
SiS silicon monosulfide rSiS 1.929 2.055 0.126
Ar2 Argon diatomic rArAr 3.758 4.795 1.037
Ar2+ Argon diatomic cation rArAr 2.320 2.736 0.416
S3 Sulfur trimer rSS 1.917 2.121 0.204
Si2 Silicon diatomic rSiSi 2.246 2.396 0.150
SeO Selenium monoxide rSeO 1.639 1.745 0.105
ClNO2 Nitryl chloride rNCl 1.840 1.955 0.115
P2H4 Diphosphine rPP 2.219 2.386 0.167
GeBr4 Germanium tetrabromide rGeBr 2.272 2.386 0.114
H2S2 Disulfane rSS 2.056 2.268 0.212
SeF4 Selenium tetrafluoride rFSe 1.682 1.831 0.149
SeF4 Selenium tetrafluoride rFSe 1.771 1.886 0.115
SiHF3 trifluorosilane rSiF 1.563 1.679 0.117
SiH3Br bromosilane rSiBr 2.210 2.362 0.152
SiH3Cl chlorosilane rSiCl 2.051 2.217 0.166
SiI4 silicon tetraiodide rSiI 2.432 2.564 0.132
F3PO Phosphoryl fluoride rFP 1.524 1.700 0.176
F3PO Phosphoryl fluoride rPO 1.436 1.563 0.127
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
SiH3F monofluorosilane rSiF 1.595 1.724 0.130
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
HSiBr monobromosilylene rSiBr 2.237 2.411 0.174
AlCl Aluminum monochloride rAlCl 2.130 2.303 0.172
AlF Aluminum monofluoride rAlF 1.654 1.764 0.109
ClF5 chlorinepentafluoride rFCl 1.650 1.871 0.221
FSSF Difluorodisulfane rSS 1.890 2.140 0.250
FSSF Difluorodisulfane rFS 1.635 1.807 0.172
XeF2 Xenon difluoride rFXe 1.974 2.137 0.163
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.794 0.255
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.808 0.212
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.606 0.197
XeF4 Xenon tetrafluoride rFXe 1.935 2.111 0.176
KrF2 Krypton difluoride rFKr 1.875 2.045 0.170
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.300 0.270
SF5Cl sulfur chloropentafluoride rFS 1.576 1.789 0.213
SF2 sulfur difluoride rSF 1.587 1.767 0.179
HPO Hydrogen phosphorus oxide rPO 1.512 1.613 0.101
SiH2F2 difluorosilane rSiF 1.576 1.702 0.126
SO Sulfur monoxide rSO 1.481 1.644 0.163
SO Sulfur monoxide rOS 1.500 1.644 0.144
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.424 0.384
HSSSH trisulfane rHS 1.344 2.262 0.918
HSSSH trisulfane rSS 2.053 2.262 0.209
HSSSH trisulfane rSS 2.054 2.262 0.208
BrCl Bromine monochloride rClBr 2.136 2.323 0.187
BrF Bromine monofluoride rFBr 1.759 1.885 0.127
PF2 Phosphorus difluoride rPF 1.579 1.746 0.167
IF Iodine monofluoride rFI 1.910 2.020 0.111
HSiCl Chlorosilylene rSiCl 2.067 2.265 0.198
SiCl Clorosilylidyne rSiCl 2.061 2.258 0.196
NBr nitrogen monobromide rNBr 1.765 1.926 0.161
NH2SH Thiohydroxylamine rNS 1.705 1.809 0.104
Li2 Lithium diatomic rLiLi 2.673 2.945 0.272
Be2 Beryllium diatomic rBeBe 2.460 2.627 0.167
B2 Boron diatomic rBB 1.590 1.692 0.102
PO- phosphorus monoxide anion rOP 1.540 1.688 0.148
PO Phosphorus monoxide rPO 1.476 1.597 0.121
CaH Calcium monohydride rCaH 2.003 2.141 0.139
SeCl2 Selenium Dichloride rClSe 2.157 2.324 0.167
IO Iodine monoxide rIO 1.868 2.021 0.153
SiBr Silicon monobromide rSiBr 2.209 2.399 0.190
SiBr+ Silicon monobromide cation rSiBr 2.095 2.262 0.167
SiF3 Silicon trifluoride radical rFSi 1.565 1.701 0.136
MgCl magnesium monochloride rMgCl 2.199 2.334 0.135
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
SCl sulfur monochloride rSCl 1.975 2.192 0.216
AsF Arsenic monofluoride rFAs 1.736 1.838 0.102
CaCl calcium monochloride rClCa 2.437 2.646 0.209
BrO Bromine monoxide rOBr 1.718 1.876 0.158
BrO+ Bromine monoxide cation rOBr 1.635 1.767 0.132
PF+ phosphorus monofluoride cation rFP 1.500 1.674 0.174
PF phosphorus monofluoride rFP 1.593 1.759 0.166
SF Monosulfur monofluoride rSF 1.599 1.765 0.165
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.840 0.105
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.838 0.110
PCl phosphorus chloride rPCl 2.018 2.225 0.208
FSN Thiazyl fluoride rFS 1.643 1.882 0.239
FSN Thiazyl fluoride rNS 1.448 1.566 0.118
BH3PH3 borane phosphine rBP 1.937 2.104 0.167
S4 Sulfur tetramer rSS 2.155 2.467 0.312
S4 Sulfur tetramer rSS 1.898 2.084 0.186
BBr Boron monobromide rBBr 1.888 2.007 0.119
CaS Calcium sulfide rSCa 2.318 2.576 0.258
BCl boron monochloride rBCl 1.719 1.844 0.124
SSO Disulfur monoxide rSS 1.884 2.103 0.219
SSO Disulfur monoxide rSO 1.456 1.647 0.190
OPCl Phosphorus oxychloride rPCl 2.059 2.284 0.225
OPCl Phosphorus oxychloride rPO 1.462 1.578 0.116
AlBr Aluminum monobromide rAlBr 2.295 2.462 0.167
S2 Sulfur diatomic rSS 1.889 2.076 0.187
S2+ sulfur diatomic cation rSS 1.825 1.994 0.169
S2N2 Disulfur dinitride rNS 1.642 1.830 0.188
Na2 Sodium diatomic rNaNa 3.079 3.377 0.298
K2 Potassium diatomic rKK 3.905 4.324 0.419
Mg2 Magnesium diatomic rMgMg 3.891 4.140 0.250
AlI Aluminum monoiodide rAlI 2.537 2.693 0.155
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.893 0.290
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.666 0.261
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.930 0.217
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
Si2H2 disilyne rSiSi 2.215 2.355 0.140
Si2H2 disilyne rSiH 1.668 1.775 0.107
ClS2 Sulfur chloride rSCl 2.071 2.310 0.239
ClS2 Sulfur chloride rSS 1.906 2.095 0.189
HOSH hydrogen thioperoxide rSO 1.662 1.833 0.172
SFCl Sulfur chloride fluoride rSCl 1.994 2.213 0.219
SFCl Sulfur chloride fluoride rFS 1.606 1.780 0.174
CaC Calcium monocarbide rCCa 2.302 2.483 0.181
NaS Sodium sulfide rNaS 2.489 2.624 0.135
283 molecules.