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 B2PLYP=FULL/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.404 0.305
CaO Calcium monoxide rOCa 1.822 2.003 0.181
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Ar2+ Argon diatomic cation rArAr 2.320 2.476 0.156
Ar2 Argon diatomic rArAr 3.758 3.864 0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
S4 Sulfur tetramer rSS 2.155 2.587 0.432
CaS Calcium sulfide rSCa 2.318 2.444 0.126
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
22 molecules.