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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 MP4/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.258 0.270
SO2 Sulfur dioxide rSO 1.432 1.663 0.231
Si2 Silicon diatomic rSiSi 2.246 2.406 0.160
HNO2 Nitrous acid rNO 1.442 1.599 0.157
CS carbon monosulfide rCS 1.535 1.676 0.141
F2 Fluorine diatomic rFF 1.412 1.535 0.123
H2O2 Hydrogen peroxide rOO 1.475 1.586 0.111
O2 Oxygen diatomic rOO 1.208 1.314 0.106
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
CH3CHNOH Acetaldoxime rNO 1.408 1.503 0.095
BF Boron monofluoride rBF 1.267 1.349 0.082
CF2 Difluoromethylene rCF 1.297 1.377 0.080
LiH Lithium Hydride rLiH 1.595 1.664 0.069
CO Carbon monoxide rCO 1.128 1.194 0.066
HO2 Hydroperoxy radical rOO 1.331 1.396 0.065
AlF3 Aluminum trifluoride rAlF 1.630 1.690 0.060
BF3 Borane, trifluoro- rBF 1.307 1.367 0.060
CO2 Carbon dioxide rCO 1.162 1.219 0.057
H2CO Formaldehyde rCO 1.205 1.259 0.054
HNCO Isocyanic acid rCO 1.164 1.215 0.051
20 molecules.