return to home page

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 QCISD(T)/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.503 0.424
Cl2 Chlorine diatomic rClCl 1.988 2.258 0.270
SO2 Sulfur dioxide rSO 1.432 1.686 0.253
IBr Iodine monobromide rBrI 2.469 2.686 0.217
F2 Fluorine diatomic rFF 1.412 1.532 0.120
LiH Lithium Hydride rLiH 1.595 1.704 0.110
BF Boron monofluoride rBF 1.267 1.363 0.097
O2 Oxygen diatomic rOO 1.208 1.303 0.095
NO Nitric oxide rNO 1.154 1.237 0.083
AlF3 Aluminum trifluoride rAlF 1.630 1.712 0.082
N2 Nitrogen diatomic rNN 1.098 1.169 0.072
C2H2 Acetylene rCC 1.203 1.274 0.071
C3H6 Cyclopropane rCC 1.501 1.572 0.071
H2CO Formaldehyde rCO 1.205 1.276 0.071
CO Carbon monoxide rCO 1.128 1.194 0.065
CH2CHCH3 Propene rCC 1.488 1.551 0.063
CO2 Carbon dioxide rCO 1.162 1.224 0.062
C2H4 Ethylene rCC 1.339 1.400 0.061
HCl Hydrogen chloride rHCl 1.275 1.332 0.057
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
20 molecules.