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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/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.425 0.350
C4H6 1-Methylcyclopropene rCH 1.085 4.204 3.119
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
N2O4 Dinitrogen tetroxide rNN 1.782 1.679 -0.103
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ar2 Argon diatomic rArAr 3.758 3.886 0.128
Ar2+ Argon diatomic cation rArAr 2.320 2.422 0.102
SeO3 selenium trioxide rSeO 1.688 1.578 -0.110
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
HSSSH trisulfane rHS 1.344 2.071 0.727
Be2 Beryllium diatomic rBeBe 2.460 4.378 1.918
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Mg2 Magnesium diatomic rMgMg 3.891 4.479 0.589
22 molecules.