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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 CID/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CH2BrCl Methane, bromochloro- rCCl 1.755 1.889 0.134
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.915 0.117
CHF2Cl difluorochloromethane rCCl 1.747 1.894 0.147
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.865 0.100
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.163 0.137
ClCOClCO Oxalyl chloride rCCl 1.744 1.861 0.117
C6H5Cl chlorobenzene rCCl 1.725 1.831 0.106
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.906 0.110
CH2FCl fluorochloromethane rCCl 1.762 1.906 0.144
CH3OCl methyl hypochlorite rOCl 1.674 1.820 0.146
CHFClBr fluorochlorobromomethane rCCl 1.745 1.886 0.141
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.277 0.239
GaAs Gallium arsenide rGaAs 2.530 2.681 0.151
CaO Calcium monoxide rOCa 1.822 2.044 0.222
CCl2 dichloromethylene rCCl 1.711 1.885 0.174
CFCl chlorofluoromethylene rCCl 1.714 1.959 0.245
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.828 0.124
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
SO2F2 Sulfuryl fluoride rFS 1.530 1.633 0.103
CH3SO2NH2 methanesulfonamide rCN 1.207 1.742 0.535
CBr Carbon monobromide rCBr 1.821 1.979 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.183 0.150
SO2 Sulfur dioxide rSO 1.432 1.561 0.129
KCl Potassium Chloride rKCl 2.667 2.877 0.211
I2 Iodine diatomic rII 2.665 2.938 0.272
HClO4 perchloric acid rOCl 1.404 1.657 0.253
HClO4 perchloric acid rOCl 1.414 1.660 0.246
HClO4 perchloric acid rOCl 1.641 1.782 0.141
KH Potassium hydride rKH 2.243 2.405 0.163
SOCl2 thionyl chloride rSCl 2.076 2.373 0.297
SOCl2 thionyl chloride rSO 1.443 1.544 0.101
Br2 Bromine diatomic rBrBr 2.281 2.504 0.223
KBr Potassium Bromide rKBr 2.821 3.017 0.196
Cl2+ chlorine diatomic cation rClCl 1.892 2.195 0.303
Cl2 Chlorine diatomic rClCl 1.988 2.265 0.277
F2SO Thionyl Fluoride rOS 1.413 1.534 0.121
AsCl3 Arsenous trichloride rClAs 2.166 2.316 0.150
IBr Iodine monobromide rBrI 2.469 2.706 0.237
PBr3 Phosphorus tribromide rPBr 2.220 2.424 0.204
SiBr4 Silicon tetrabromide rSiBr 2.183 2.317 0.134
ClF Chlorine monofluoride rFCl 1.628 1.753 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
ClF3 Chlorine trifluoride rFCl 1.697 1.804 0.108
ICl Iodine monochloride rClI 2.321 2.549 0.229
GeCl Germanium monochloride rClGe 2.164 2.305 0.141
CaBr Calcium monobromide rCaBr 2.594 2.865 0.272
GeCl2 Germanium dichloride rClGe 2.186 2.291 0.105
S8 Octasulfur rSS 2.059 2.272 0.213
N2O3 Dinitrogen trioxide rNN 1.864 1.744 -0.120
SCl2 Sulfur dichloride rSCl 2.013 2.273 0.261
LiK Lithium Potassium rLiK 3.270 3.477 0.207
NS Mononitrogen monosulfide rNS 1.497 1.654 0.157
NaK Sodium Potassium rNaK 3.589 3.694 0.105
SiP Silicon monophosphide rSiP 2.078 2.201 0.123
CaOH Calcium monohydroxide rOCa 1.976 2.077 0.101
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
As4 Arsenic tetramer rAsAs 2.435 2.622 0.187
NCl nitrogen monochloride rNCl 1.611 1.805 0.194
PS phosphorus sulfide rPS 1.900 2.121 0.221
ClOOCl Dichlorine dioxide rOCl 1.704 1.825 0.121
NaLi lithium sodium rLiNa 2.889 2.991 0.102
LiS Lithium monosulfide rLiS 2.150 2.251 0.101
Ar2 Argon dimer rArAr 3.758 4.105 0.347
H2S2 Disulfane rSS 2.056 2.316 0.260
SiH3Br bromosilane rSiBr 2.210 2.366 0.156
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
AlCl Aluminum monochloride rAlCl 2.130 2.291 0.161
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.535 0.126
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.313 0.283
CaF Calcium monofluoride rFCa 1.967 2.195 0.228
SO Sulfur monoxide rOS 1.500 1.628 0.128
SO+ sulfur monoxide cation rOS 1.424 1.541 0.117
SO Sulfur monoxide rSO 1.481 1.596 0.114
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.396 0.356
BrCl Bromine monochloride rClBr 2.136 2.379 0.243
CrH Chromium hydride rHCr 1.655 1.772 0.117
NBr nitrogen monobromide rNBr 1.765 1.900 0.135
Be2 Beryllium diatomic rBeBe 2.460 4.607 2.147
PO- phosphorus monoxide anion rOP 1.540 1.653 0.113
CaH Calcium monohydride rCaH 2.003 2.208 0.206
SiBr Silicon monobromide rSiBr 2.209 2.409 0.200
SCl sulfur monochloride rSCl 1.975 2.197 0.222
CaCl calcium monochloride rClCa 2.437 2.699 0.262
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.847 0.112
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.843 0.115
GaCl Gallium monochloride rClGa 2.202 2.317 0.115
BBr Boron monobromide rBBr 1.888 1.998 0.110
CaS Calcium sulfide rSCa 2.318 2.694 0.376
OPCl Phosphorus oxychloride rPCl 2.059 2.327 0.268
S2+ sulfur dimer cation rSS 1.825 2.007 0.182
S2N2 Disulfur dinitride rNS 1.642 1.785 0.143
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
K2 Potassium dimer rKK 3.905 4.219 0.314
Mg2 Magnesium diatomic rMgMg 3.891 5.151 1.261
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.642 0.237
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.728 0.125
CaC Calcium monocarbide rCCa 2.302 2.481 0.179
99 molecules.