return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 B2PLYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.768 -0.821
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
Ar2 Argon dimer rArAr 3.758 4.149 0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.418 0.331
C3H3NO Oxazole rCH 1.075 1.396 0.321
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.111 -0.129
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
C3H3NO Oxazole rCN 1.395 1.300 -0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
C2 Carbon diatomic rCC 1.243 1.326 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
AlCl Aluminum monochloride rAlCl 2.130 2.205 0.074
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
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 2.093 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
GaAs Gallium arsenide rGaAs 2.530 2.589 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
SO Sulfur monoxide rSO 1.481 1.537 0.055
SO Sulfur monoxide rSO 1.481 1.537 0.055
SF Monosulfur monofluoride rSF 1.599 1.655 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
SCl sulfur monochloride rSCl 1.975 2.027 0.052
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
50 molecules.