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 B3LYP/aug-cc-pVQZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.420 0.345
C4H6 1-Methylcyclopropene rCH 1.085 4.198 3.113
C4H6 1-Methylcyclopropene rCH 1.087 3.413 2.326
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
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 1.507 0.207
Ne2 Neon diatomic rNeNe 3.100 3.508 0.408
Ar2 Argon diatomic rArAr 3.758 6.091 2.333
Ar2+ Argon diatomic cation rArAr 2.320 2.539 0.219
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
16 molecules.