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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 MP3/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.813 1.922
VO Vanadium monoxide rVO 1.589 0.742 -0.847
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Ar2 Argon dimer rArAr 3.758 4.309 0.551
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
C3H3NO Oxazole rCH 1.075 1.392 0.316
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
SiP Silicon monophosphide rSiP 2.078 2.006 -0.071
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.305 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
BN boron nitride rBN 1.325 1.269 -0.056
ScF Scandium monofluoride rFSc 1.788 1.842 0.054
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
41 molecules.