return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 mPW1PW91/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.630 0.145
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.903 0.104
C2H6O2S Dimethyl sulfone rSO 1.431 1.585 0.154
CH2BrCl Methane, bromochloro- rCCl 1.755 1.865 0.110
CH3CH2Cl Ethyl chloride rCCl 1.789 1.894 0.105
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.905 0.107
CH3COCl Acetyl Chloride rCCl 1.798 1.943 0.145
CCl2O Phosgene rCCl 1.737 1.839 0.103
CHF2Cl difluorochloromethane rCCl 1.747 1.896 0.149
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.865 0.113
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.144 0.118
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.906 0.125
ClCOClCO Oxalyl chloride rCCl 1.744 1.849 0.105
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.902 0.112
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.892 0.112
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C2H4O3 trioxolane124 rCN 1.303 2.245 0.942
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.875 0.139
C2H4S Thiirane rCS 1.815 1.920 0.105
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.913 0.110
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.444 0.345
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.914 0.101
CH2FCl fluorochloromethane rCCl 1.762 1.897 0.135
CH3OCl methyl hypochlorite rOCl 1.674 1.817 0.143
CHFClBr fluorochlorobromomethane rCCl 1.745 1.876 0.131
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.249 0.211
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.894 0.100
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.898 0.119
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CaO Calcium monoxide rOCa 1.822 2.093 0.270
CCl2 dichloromethylene rCCl 1.711 1.863 0.152
CFCl chlorofluoromethylene rCCl 1.714 1.931 0.217
HCCl Chloromethylene rCCl 1.696 1.855 0.159
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.814 0.110
SO2F2 Sulfuryl fluoride rOS 1.405 1.541 0.136
SO2F2 Sulfuryl fluoride rFS 1.530 1.665 0.135
C4H6 1-Methylcyclopropene rCH 1.085 4.200 3.115
C4H6 1-Methylcyclopropene rCH 1.087 3.426 2.339
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.836 0.749
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
C4H6 1-Methylcyclopropene rCH 1.070 1.528 0.458
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.528 0.228
CH3SO2NH2 methanesulfonamide rCN 1.207 1.776 0.569
NHCl2 dichloroamine rNCl 1.760 1.877 0.117
CCl carbon monochloride rCCl 1.649 1.820 0.171
CBr Carbon monobromide rCBr 1.821 1.939 0.118
SiH2Cl2 dichlorosilane rSiCl 2.033 2.157 0.124
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.260 0.222
CH2Cl chloromethyl radical rCCl 1.691 1.792 0.101
SO2 Sulfur dioxide rSO 1.432 1.571 0.139
SO3 Sulfur trioxide rSO 1.418 1.566 0.148
KCl Potassium Chloride rKCl 2.667 2.783 0.117
I2 Iodine diatomic rII 2.665 2.868 0.203
HClO4 perchloric acid rOCl 1.404 1.636 0.232
HClO4 perchloric acid rOCl 1.641 1.868 0.227
HClO4 perchloric acid rOCl 1.414 1.630 0.216
ClFO3 Perchloryl fluoride rClO 1.400 1.624 0.224
ClFO3 Perchloryl fluoride rFCl 1.598 1.808 0.210
H2SO4 Sulfuric acid rSO 1.422 1.559 0.137
H2SO4 Sulfuric acid rSO 1.574 1.707 0.133
SOCl2 thionyl chloride rSCl 2.076 2.346 0.270
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
PCl3 Phosphorus trichloride rPCl 2.043 2.231 0.188
Br2 Bromine diatomic rBrBr 2.281 2.452 0.171
KBr Potassium Bromide rKBr 2.821 2.955 0.134
Cl2+ chlorine diatomic cation rClCl 1.892 2.140 0.248
Cl2 Chlorine diatomic rClCl 1.988 2.209 0.221
F2SO Thionyl Fluoride rOS 1.413 1.544 0.131
F2SO Thionyl Fluoride rFS 1.585 1.698 0.112
SF4 Sulfur tetrafluoride rSF 1.545 1.667 0.122
AsCl3 Arsenous trichloride rClAs 2.166 2.288 0.123
IBr Iodine monobromide rBrI 2.469 2.650 0.181
CaBr2 Calcium dibromide rCaBr 2.616 2.803 0.187
PBr3 Phosphorus tribromide rPBr 2.220 2.389 0.169
SiBr4 Silicon tetrabromide rSiBr 2.183 2.292 0.109
ClF Chlorine monofluoride rFCl 1.628 1.734 0.106
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.697 1.819 0.122
HOCl hypochlorous acid rClO 1.697 1.812 0.114
ICl Iodine monochloride rClI 2.321 2.499 0.178
Cl2O Dichlorine monoxide rClO 1.696 1.813 0.117
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.334 0.258
SO2Cl2 Sulfuryl chloride rSO 1.443 1.560 0.117
He2+ helium diatomic cation rHeHe 1.081 1.225 0.144
GeCl Germanium monochloride rClGe 2.164 2.268 0.105
CaBr Calcium monobromide rCaBr 2.594 2.837 0.244
ClSSCl Disulfur dichloride rSS 1.931 2.155 0.224
ClSSCl Disulfur dichloride rSCl 2.057 2.267 0.210
SiHCl3 Trichlorosilane rSiCl 2.020 2.139 0.119
NCl3 nitrogen trichloride rNCl 1.754 1.887 0.134
Cl3PO Phosphoryl chloride rPCl 1.989 2.195 0.206
SbCl3 Antimony Trichloride rSbCl 2.333 2.446 0.113
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.125 0.106
PCl5 Phosphorus pentachloride rPCl 2.020 2.207 0.187
PCl5 Phosphorus pentachloride rPCl 2.124 2.308 0.184
OClO Chlorine dioxide rClO 1.470 1.692 0.222
S8 Octasulfur rSS 2.059 2.249 0.190
SCl2 Sulfur dichloride rSCl 2.013 2.230 0.217
LiK Lithium Potassium rLiK 3.270 3.430 0.160
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
LiO lithium oxide rLiO 1.688 1.559 -0.130
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
Ne2 Neon diatomic rNeNe 3.100 3.334 0.234
P4 Phosphorus tetramer rPP 2.210 2.418 0.208
Se2 Selenium diatomic rSeSe 2.166 2.296 0.130
As4 Arsenic tetramer rAsAs 2.435 2.580 0.145
Cu2 Copper diatomic rCuCu 2.220 2.333 0.113
NCl nitrogen monochloride rNCl 1.611 1.803 0.192
PS phosphorus sulfide rPS 1.900 2.020 0.120
ClOOCl Dichlorine dioxide rOCl 1.704 1.847 0.143
NaO sodium monoxide rONa 2.052 1.890 -0.161
Ar2+ Argon diatomic cation rArAr 2.320 2.640 0.320
S3 Sulfur trimer rSS 1.917 2.106 0.189
ClNO2 Nitryl chloride rNCl 1.840 1.965 0.125
P2H4 Diphosphine rPP 2.219 2.366 0.147
H2S2 Disulfane rSS 2.056 2.268 0.211
SiH3Br bromosilane rSiBr 2.210 2.331 0.121
SiH3Cl chlorosilane rSiCl 2.051 2.180 0.130
SiI4 silicon tetraiodide rSiI 2.432 2.545 0.113
CuF Copper monofluoride rCuF 1.745 1.596 -0.148
SiCl2 Dichlorosilylene rSiCl 2.076 2.214 0.138
HSiBr monobromosilylene rSiBr 2.237 2.379 0.142
AlCl Aluminum monochloride rAlCl 2.130 2.264 0.133
ClF5 chlorinepentafluoride rFCl 1.650 1.766 0.116
FSSF Difluorodisulfane rSS 1.890 2.198 0.308
XeF2 Xenon difluoride rFXe 1.974 2.099 0.124
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.539 0.130
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.662 0.123
XeF4 Xenon tetrafluoride rFXe 1.935 2.044 0.110
KrF2 Krypton difluoride rFKr 1.875 1.988 0.113
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.325 0.295
SF2 sulfur difluoride rSF 1.587 1.690 0.103
CaF Calcium monofluoride rFCa 1.967 2.081 0.114
SO Sulfur monoxide rSO 1.481 1.611 0.130
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO+ sulfur monoxide cation rOS 1.424 1.535 0.111
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.369 0.329
HSSSH trisulfane rHS 1.344 2.257 0.914
HSSSH trisulfane rSS 2.053 2.257 0.204
HSSSH trisulfane rSS 2.054 2.257 0.203
BrCl Bromine monochloride rClBr 2.136 2.328 0.192
HSiCl Chlorosilylene rSiCl 2.067 2.224 0.157
SiCl Clorosilylidyne rSiCl 2.061 2.217 0.155
NBr nitrogen monobromide rNBr 1.765 1.893 0.128
Be2 Beryllium diatomic rBeBe 2.460 2.596 0.136
PO- phosphorus monoxide anion rOP 1.540 1.654 0.114
CaH Calcium monohydride rCaH 2.003 2.169 0.166
SeCl2 Selenium Dichloride rClSe 2.157 2.316 0.159
IO Iodine monoxide rIO 1.868 2.012 0.145
SiBr Silicon monobromide rSiBr 2.209 2.367 0.158
SiBr+ Silicon monobromide cation rSiBr 2.095 2.232 0.136
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
SCl sulfur monochloride rSCl 1.975 2.199 0.224
FOO Dioxygen monofluoride radical rOO 1.200 1.329 0.129
FOO Dioxygen monofluoride radical rFO 1.649 1.528 -0.121
CaCl calcium monochloride rClCa 2.437 2.667 0.230
BrO Bromine monoxide rOBr 1.718 1.829 0.111
PF+ phosphorus monofluoride cation rFP 1.500 1.603 0.103
PCl phosphorus chloride rPCl 2.018 2.216 0.199
FSN Thiazyl fluoride rFS 1.643 1.749 0.106
S4 Sulfur tetramer rSS 2.155 2.690 0.535
S4 Sulfur tetramer rSS 1.898 2.061 0.163
CaS Calcium sulfide rSCa 2.318 2.601 0.283
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
SSO Disulfur monoxide rSS 1.884 2.101 0.217
SSO Disulfur monoxide rSO 1.456 1.594 0.138
OPCl Phosphorus oxychloride rPCl 2.059 2.294 0.235
AlBr Aluminum monobromide rAlBr 2.295 2.403 0.108
S2 Sulfur diatomic rSS 1.889 2.060 0.171
S2+ sulfur diatomic cation rSS 1.825 1.969 0.144
S2N2 Disulfur dinitride rNS 1.642 1.795 0.153
K2 Potassium diatomic rKK 3.905 4.068 0.163
Mg2 Magnesium diatomic rMgMg 3.891 3.687 -0.204
AlI Aluminum monoiodide rAlI 2.537 2.667 0.129
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.613 0.208
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.790 0.187
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.831 0.118
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
ClS2 Sulfur chloride rSCl 2.071 2.303 0.232
ClS2 Sulfur chloride rSS 1.906 2.084 0.178
HOSH hydrogen thioperoxide rSO 1.662 1.777 0.115
SFCl Sulfur chloride fluoride rSCl 1.994 2.246 0.252
CaC Calcium monocarbide rCCa 2.302 2.463 0.162
ZnCN Zinc monocyanide rCZn 1.950 1.830 -0.119
189 molecules.