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 QCISD/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.523 2.063
VO Vanadium monoxide rVO 1.589 0.765 -0.824
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Mg2 Magnesium diatomic rMgMg 3.891 4.524 0.633
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.729 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.729 0.133
Ar2 Argon dimer rArAr 3.758 3.880 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
C3H3NO Oxazole rCN 1.395 1.288 -0.107
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CO Carbon monoxide rCO 1.128 1.207 0.079
ScF Scandium monofluoride rFSc 1.788 1.863 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
BN boron nitride rBN 1.325 1.253 -0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.975 -0.068
NaF sodium fluoride rNaF 1.926 1.993 0.067
B2 Boron diatomic rBB 1.590 1.524 -0.066
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
54 molecules.