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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.735 -0.854
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
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 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
Ar2 Argon dimer rArAr 3.758 4.103 0.345
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Be2 Beryllium diatomic rBeBe 2.460 2.664 0.204
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Mg2 Magnesium diatomic rMgMg 3.891 4.013 0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
Na2 Sodium diatomic rNaNa 3.079 3.171 0.093
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.307 0.065
ScF Scandium monofluoride rFSc 1.788 1.846 0.058
BN boron nitride rBN 1.325 1.268 -0.057
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
38 molecules.