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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.879 -1.104
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
Ar2 Argon dimer rArAr 3.758 4.081 0.323
C3H3NO Oxazole rCH 1.075 1.396 0.321
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
C3H3NO Oxazole rCN 1.395 1.305 -0.090
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
C2 Carbon diatomic rCC 1.243 1.322 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
B2 Boron diatomic rBB 1.590 1.651 0.061
SiF3 Silicon trifluoride radical rFSi 1.565 1.626 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
SF Monosulfur monofluoride rSF 1.599 1.653 0.054
SO2 Sulfur dioxide rSO 1.432 1.485 0.052
B2 Boron diatomic rBB 1.590 1.539 -0.051
39 molecules.