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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 MP2=FULL/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.438 0.360
Cl2 Chlorine diatomic rClCl 1.988 2.215 0.227
SO2 Sulfur dioxide rSO 1.432 1.647 0.215
IBr Iodine monobromide rBrI 2.469 2.644 0.175
O2 Oxygen diatomic rOO 1.208 1.351 0.144
N2 Nitrogen diatomic rNN 1.098 1.196 0.098
BF Boron monofluoride rBF 1.267 1.354 0.088
LiH Lithium Hydride rLiH 1.595 1.681 0.086
F2 Fluorine diatomic rFF 1.412 1.496 0.084
AlF3 Aluminum trifluoride rAlF 1.630 1.712 0.082
H2CO Formaldehyde rCO 1.205 1.279 0.074
C2H2 Acetylene rCC 1.203 1.275 0.073
CO Carbon monoxide rCO 1.128 1.200 0.072
C3H6 Cyclopropane rCC 1.501 1.566 0.065
CO2 Carbon dioxide rCO 1.162 1.225 0.062
CH2CHCH3 Propene rCC 1.488 1.544 0.056
BF3 Borane, trifluoro- rBF 1.307 1.362 0.055
C2H4 Ethylene rCC 1.339 1.393 0.054
18 molecules.