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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 MP2=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.720 -0.869
Na2 Sodium diatomic rNaNa 3.079 2.237 -0.842
Be2 Beryllium diatomic rBeBe 2.460 1.995 -0.465
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NaH sodium hydride rNaH 1.887 1.567 -0.319
Mg2 Magnesium diatomic rMgMg 3.891 4.167 0.277
B2 Boron diatomic rBB 1.590 1.369 -0.221
NaF sodium fluoride rNaF 1.926 1.743 -0.183
CH3CH2O Ethoxy radical rCC 1.521 1.372 -0.149
Be2 Beryllium diatomic rBeBe 2.460 2.609 0.149
FO Oxygen monofluoride rFO 1.354 1.499 0.145
GaCl3 Gallium trichloride rClGa 2.180 2.071 -0.109
GaO Gallium monoxide rOGa 1.743 1.648 -0.095
SiP Silicon monophosphide rSiP 2.078 1.985 -0.092
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ne2 Neon dimer rNeNe 3.100 3.174 0.074
GaH Gallium monohydride rHGa 1.663 1.589 -0.074
NaCl Sodium Chloride rNaCl 2.361 2.290 -0.071
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
NaS Sodium sulfide rNaS 2.489 2.425 -0.064
C3H5 Allyl radical rCC 1.428 1.367 -0.061
GeH germylidene rHGe 1.588 1.529 -0.059
ScH Scandium monohydride rHSc 1.775 1.718 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
AsH Arsenic monohydride rHAs 1.535 1.480 -0.055
SiH2 silicon dihydride rSiH 1.514 1.459 -0.055
AlH+ aluminum monohydride cation rHAl 1.602 1.547 -0.055
BH Boron monohydride rBH 1.232 1.179 -0.054
AsH Arsenic monohydride rHAs 1.535 1.481 -0.053
CN Cyano radical rCN 1.172 1.121 -0.050
35 molecules.