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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.763 -0.826
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.394 0.319
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
Ar2 Argon dimer rArAr 3.758 3.878 0.120
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
C3H3NO Oxazole rCN 1.395 1.304 -0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
B2 Boron diatomic rBB 1.590 1.647 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
B2 Boron diatomic rBB 1.590 1.538 -0.052
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
32 molecules.