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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 HSEh1PBE/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.756 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
Ne2 Neon dimer rNeNe 3.100 2.662 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Ar2 Argon dimer rArAr 3.758 4.009 0.251
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.168
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
LiK Lithium Potassium rLiK 3.270 3.385 0.115
C3H3NO Oxazole rCN 1.395 1.286 -0.109
K2 Potassium dimer rKK 3.905 4.014 0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.839 0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
CO Carbon monoxide rCO 1.128 1.199 0.070
C12H8 biphenylene rCC 1.432 1.501 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
C2 Carbon diatomic rCC 1.243 1.305 0.062
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
B2 Boron diatomic rBB 1.590 1.643 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
48 molecules.