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 PBEPBEultrafine/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
C4H6 1-Methylcyclopropene rCH 1.085 4.239 3.154
C4H6 1-Methylcyclopropene rCH 1.087 3.432 2.345
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
C4H6 1-Methylcyclopropene rCH 1.087 1.840 0.753
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
C4H6 1-Methylcyclopropene rCH 1.070 1.516 0.446
C4H6 1-Methylcyclopropene rCC 1.515 1.102 -0.413
C4H6 1-Methylcyclopropene rCC 1.300 1.513 0.213
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.505
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
He2+ helium diatomic cation rHeHe 1.081 1.242 0.162
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
Ne2+ Neon diatomic cation rNeNe 1.765 1.936 0.171
ClOOCl Dichlorine dioxide rOCl 1.704 1.995 0.291
ClOOCl Dichlorine dioxide rOO 1.426 1.235 -0.191
Ar2+ Argon diatomic cation rArAr 2.320 2.664 0.344
Ar2 Argon diatomic rArAr 3.758 3.978 0.220
S4 Sulfur tetramer rSS 2.155 2.614 0.459
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.742 0.139
25 molecules.