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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 CCD/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C2H4O3 trioxolane124 rCN 1.303 2.187 0.884
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H10O Methyl propyl ether rCH 1.099 1.412 0.313
CaO Calcium monoxide rOCa 1.822 2.124 0.302
C4H6 1-Methylcyclopropene rCH 1.085 4.213 3.128
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
C4H6 1-Methylcyclopropene rCC 1.476 2.257 0.781
C4H6 1-Methylcyclopropene rCH 1.087 1.818 0.731
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
CH3SO2NH2 methanesulfonamide rCN 1.207 1.676 0.469
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Ne2 Neon diatomic rNeNe 3.100 2.605 -0.495
Ar2 Argon diatomic rArAr 3.758 4.222 0.464
Ar2+ Argon diatomic cation rArAr 2.320 2.523 0.203
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
HSSSH trisulfane rHS 1.344 2.078 0.734
CrH Chromium hydride rHCr 1.655 1.782 0.127
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
CaH Calcium monohydride rCaH 2.003 2.118 0.115
CaCl calcium monochloride rClCa 2.437 2.567 0.131
CaS Calcium sulfide rSCa 2.318 2.519 0.202
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium diatomic rKK 3.905 4.069 0.164
Mg2 Magnesium diatomic rMgMg 3.891 5.308 1.418
CaC Calcium monocarbide rCCa 2.302 2.408 0.106
34 molecules.