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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 M06-2X/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.757 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Ar2 Argon dimer rArAr 3.758 4.118 0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.389 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Be2 Beryllium diatomic rBeBe 2.460 2.748 0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.134
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
CaH Calcium monohydride rHCa 2.003 2.118 0.116
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.783 -0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
K2 Potassium dimer rKK 3.905 3.812 -0.093
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
CO Carbon monoxide rCO 1.128 1.201 0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.308 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
47 molecules.