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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 CCD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.042 2.582
Mg2 Magnesium diatomic rMgMg 3.891 5.136 1.245
VO Vanadium monoxide rVO 1.589 0.735 -0.855
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
Ar2 Argon dimer rArAr 3.758 4.436 0.678
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
Al2 Aluminum diatomic rAlAl 2.701 2.976 0.275
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
B2 Boron diatomic rBB 1.590 1.399 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.071 -0.169
N2O3 Dinitrogen trioxide rNN 1.864 1.724 -0.140
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
ZnS Zinc sulfide rSZn 2.046 2.171 0.125
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
AlN Aluminum nitride rNAl 1.786 1.680 -0.107
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.426 -0.098
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
BC boron monocarbide rBC 1.491 1.396 -0.095
C12H8 biphenylene rCC 1.432 1.516 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
Na2 Sodium diatomic rNaNa 3.079 3.158 0.079
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
SiP Silicon monophosphide rSiP 2.078 2.007 -0.070
GaAs Gallium arsenide rGaAs 2.530 2.600 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
K2 Potassium dimer rKK 3.905 3.965 0.060
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
58 molecules.