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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.770 -0.819
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
Ar2 Argon dimer rArAr 3.758 4.057 0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.185
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.185
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
Ne2+ Neon dimer cation rNeNe 1.765 1.893 0.128
Mg2 Magnesium diatomic rMgMg 3.891 3.763 -0.128
Be2 Beryllium diatomic rBeBe 2.460 2.342 -0.118
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
C3H3NO Oxazole rCN 1.395 1.292 -0.103
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
C2 Carbon diatomic rCC 1.243 1.307 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.271 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
44 molecules.