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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 MP4/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.362 0.154
HNO2 Nitrous acid rNO 1.442 1.552 0.110
CH3CHNOH Acetaldoxime rNO 1.408 1.517 0.109
Na2 Sodium diatomic rNaNa 3.079 3.182 0.103
HNO2 Nitrous acid rNO 1.169 1.257 0.088
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
SO2 Sulfur dioxide rSO 1.432 1.514 0.082
F2 Fluorine diatomic rFF 1.412 1.489 0.077
LiH Lithium Hydride rLiH 1.595 1.666 0.071
CF2 Difluoromethylene rCF 1.297 1.363 0.065
CO Carbon monoxide rCO 1.128 1.187 0.059
BF Boron monofluoride rBF 1.267 1.322 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
15 molecules.