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 QCISD/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C4H6 1-Methylcyclopropene rCH 1.085 4.208 3.123
C4H6 1-Methylcyclopropene rCH 1.087 3.416 2.329
C4H6 1-Methylcyclopropene rCC 1.476 2.256 0.780
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
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 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.512 0.212
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
Ar2 Argon diatomic rArAr 3.758 3.880 0.122
Ar2+ Argon diatomic cation rArAr 2.320 2.423 0.103
SeO3 selenium trioxide rSeO 1.688 1.588 -0.100
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
HSSSH trisulfane rHS 1.344 2.073 0.730
Be2 Beryllium diatomic rBeBe 2.460 4.523 2.063
AlP Aluminum monophosphide rAlP 2.400 2.244 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Mg2 Magnesium diatomic rMgMg 3.891 4.524 0.633
22 molecules.