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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 MP4/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.463 0.384
Cl2 Chlorine diatomic rClCl 1.988 2.249 0.261
SO2 Sulfur dioxide rSO 1.432 1.673 0.241
IBr Iodine monobromide rBrI 2.469 2.677 0.208
F2 Fluorine diatomic rFF 1.412 1.525 0.114
O2 Oxygen diatomic rOO 1.208 1.318 0.111
BF Boron monofluoride rBF 1.267 1.367 0.100
LiH Lithium Hydride rLiH 1.595 1.695 0.100
CO Carbon monoxide rCO 1.128 1.219 0.090
AlF3 Aluminum trifluoride rAlF 1.630 1.715 0.085
N2 Nitrogen diatomic rNN 1.098 1.182 0.085
CO2 Carbon dioxide rCO 1.162 1.240 0.078
H2CO Formaldehyde rCO 1.205 1.278 0.073
C2H2 Acetylene rCC 1.203 1.273 0.071
C3H6 Cyclopropane rCC 1.501 1.570 0.069
CH2CHCH3 Propene rCC 1.488 1.549 0.061
BF3 Borane, trifluoro- rBF 1.307 1.366 0.059
C2H4 Ethylene rCC 1.339 1.397 0.058
HCl Hydrogen chloride rHCl 1.275 1.329 0.055
19 molecules.