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 SVWN/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.415 0.340
C4H10O Methyl propyl ether rCC 1.530 1.111 -0.419
C4H10O Methyl propyl ether rCH 1.099 1.389 0.290
C4H6 1-Methylcyclopropene rCH 1.085 4.242 3.157
C4H6 1-Methylcyclopropene rCH 1.087 3.408 2.321
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
C4H6 1-Methylcyclopropene rCH 1.087 1.855 0.768
C4H6 1-Methylcyclopropene rCH 1.098 1.803 0.705
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.070 1.504 0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.111 -0.404
C4H6 1-Methylcyclopropene rCC 1.300 1.504 0.204
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.492
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.110 2.332 0.222
ClOOCl Dichlorine dioxide rOCl 1.704 1.898 0.193
ClOOCl Dichlorine dioxide rOO 1.426 1.240 -0.186
Ar2 Argon diatomic rArAr 3.758 3.376 -0.382
Ar2+ Argon diatomic cation rArAr 2.320 2.543 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
HSSSH trisulfane rHS 1.344 2.077 0.733
S4 Sulfur tetramer rSS 2.155 2.538 0.383
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
26 molecules.