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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 TPSSh/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.766 -0.823
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
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
Be2 Beryllium diatomic rBeBe 2.460 2.038 -0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
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 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
Mg2 Magnesium diatomic rMgMg 3.891 3.548 -0.343
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Ar2 Argon dimer rArAr 3.758 4.036 0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
ClF3 Chlorine trifluoride rFCl 1.597 1.778 0.181
ClF3 Chlorine trifluoride rFCl 1.597 1.778 0.181
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.111 -0.129
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
C3H3NO Oxazole rCN 1.395 1.299 -0.097
Ne2+ Neon dimer cation rNeNe 1.765 1.859 0.094
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.081
C2 Carbon diatomic rCC 1.243 1.321 0.078
B2 Boron diatomic rBB 1.590 1.662 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
AlCl Aluminum monochloride rAlCl 2.130 2.198 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
SF5Cl sulfur chloropentafluoride rFS 1.576 1.628 0.052
SF Monosulfur monofluoride rSF 1.599 1.652 0.052
GaAs Gallium arsenide rGaAs 2.530 2.580 0.050
45 molecules.