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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 B1B95/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
ONNO NO dimer rNN 2.236 1.907 -0.329
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
Na2 Sodium diatomic rNaNa 3.079 3.387 0.308
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
Li2 Lithium diatomic rLiLi 2.673 2.954 0.281
Al2 Aluminum diatomic rAlAl 2.701 2.532 -0.169
Mg2 Magnesium diatomic rMgMg 3.891 3.738 -0.152
NaLi lithium sodium rLiNa 2.889 3.033 0.144
LiF lithium fluoride rLiF 1.564 1.672 0.108
LiO lithium oxide rLiO 1.688 1.791 0.103
ClFO3 Perchloryl fluoride rFCl 1.598 1.687 0.089
NaCl Sodium Chloride rNaCl 2.361 2.448 0.087
LiCl lithium chloride rLiCl 2.021 2.105 0.084
FO2 Dioxygen monofluoride rFO 1.649 1.568 -0.081
B2 Boron diatomic rBB 1.590 1.664 0.074
C2H Ethynyl radical rCC 1.217 1.285 0.068
N2O3 Dinitrogen trioxide rNN 1.864 1.798 -0.066
C4N2 2-Butynedinitrile rCC 1.190 1.256 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
ClFO3 Perchloryl fluoride rClO 1.400 1.461 0.061
Cl3PO Phosphoryl chloride rPCl 1.989 2.049 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
LiOH lithium hydroxide rLiO 1.582 1.640 0.058
HPO HPO rPH 1.433 1.490 0.057
S2Cl2 Disulfur dichloride rSS 1.931 1.988 0.057
PCl5 Phosphorus pentachloride rPCl 2.020 2.077 0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.057
C3 carbon trimer rCC 1.277 1.333 0.056
NaH sodium hydride rNaH 1.887 1.942 0.055
PCl3 Phosphorus trichloride rPCl 2.043 2.097 0.054
HCO Formyl radical rCH 1.080 1.134 0.054
C4H6 1-Methylcyclopropene rCC 1.476 1.528 0.052
H2SO4 Sulfuric acid rSO 1.574 1.626 0.052
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
Si2 Silicon diatomic rSiSi 2.246 2.297 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
LiH Lithium Hydride rLiH 1.595 1.646 0.051
C2 Carbon diatomic rCC 1.243 1.293 0.050
PF3 Phosphorus trifluoride rFP 1.561 1.611 0.050
44 molecules.