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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 B2PLYP/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 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
Ar2 Argon dimer rArAr 3.758 4.150 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.391 0.316
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
C3H3NO Oxazole rCN 1.395 1.296 -0.099
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C2 Carbon diatomic rCC 1.243 1.318 0.075
B2 Boron diatomic rBB 1.590 1.523 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
34 molecules.