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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 mPW1PW91/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.760 -0.830
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Ar2 Argon dimer rArAr 3.758 4.466 0.708
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Mg2 Magnesium diatomic rMgMg 3.891 3.600 -0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Ne2 Neon dimer rNeNe 3.100 3.292 0.192
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
C3H3NO Oxazole rCN 1.395 1.284 -0.111
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
B2 Boron diatomic rBB 1.590 1.516 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CO Carbon monoxide rCO 1.128 1.195 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
C2 Carbon diatomic rCC 1.243 1.301 0.058
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
41 molecules.