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IV.D.7. (XVIII.A.2.)

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 CCSD(T)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.856 1.886
Mg2 Magnesium diatomic rMgMg 3.891 4.657 0.766
Ne2 Neon dimer rNeNe 3.100 2.592 -0.508
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
K2 Potassium dimer rKK 3.905 4.111 0.206
Si2 Silicon diatomic rSiSi 2.246 2.089 -0.157
CaH Calcium monohydride rHCa 2.003 2.154 0.152
Be2 Beryllium diatomic rBeBe 2.460 2.607 0.147
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
ONNO NO dimer rNN 2.236 2.340 0.104
C2 Carbon diatomic rCC 1.243 1.346 0.104
CO Carbon monoxide rCO 1.128 1.223 0.095
NH Imidogen rHN 1.034 1.119 0.085
NH Imidogen rNH 1.036 1.119 0.083
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.577 0.082
BC boron monocarbide rBC 1.491 1.411 -0.080
He2+ helium dimer cation rHeHe 1.081 1.159 0.079
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.033 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.076
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.422 0.073
CH2 Methylene rCH 1.085 1.158 0.073
CH2 Methylene rCH 1.085 1.158 0.073
Na2 Sodium diatomic rNaNa 3.079 3.149 0.070
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.474 0.068
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BrO Bromine monoxide rOBr 1.718 1.779 0.061
HClO4 perchloric acid rOCl 1.404 1.463 0.059
LiH Lithium Hydride rLiH 1.595 1.652 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
NaLi lithium sodium rLiNa 2.889 2.945 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.263 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.052
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
CH2 Methylene rHC 1.107 1.158 0.051
CH2 Methylene rHC 1.107 1.158 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
48 molecules.