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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.761 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
Ar2 Argon dimer rArAr 3.758 3.878 0.120
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
C3H3NO Oxazole rCN 1.395 1.294 -0.102
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.100
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
FNO Nitrosyl fluoride rNF 1.512 1.432 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C2 Carbon diatomic rCC 1.243 1.315 0.072
B2 Boron diatomic rBB 1.590 1.521 -0.069
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.904 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
49 molecules.