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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 CCSD/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 2.253 0.265
SO2 Sulfur dioxide rSO 1.432 1.648 0.216
IBr Iodine monobromide rBrI 2.469 2.682 0.213
LiH Lithium Hydride rLiH 1.595 1.704 0.109
F2 Fluorine diatomic rFF 1.412 1.515 0.103
BF Boron monofluoride rBF 1.267 1.359 0.092
O2 Oxygen diatomic rOO 1.208 1.293 0.086
NO Nitric oxide rNO 1.154 1.234 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.709 0.079
C3H6 Cyclopropane rCC 1.501 1.569 0.068
C2H2 Acetylene rCC 1.203 1.270 0.067
N2 Nitrogen diatomic rNN 1.098 1.164 0.066
H2CO Formaldehyde rCO 1.205 1.271 0.066
CH2CHCH3 Propene rCC 1.488 1.549 0.061
C2H4 Ethylene rCC 1.339 1.396 0.057
HCl Hydrogen chloride rHCl 1.275 1.331 0.057
BF3 Borane, trifluoro- rBF 1.307 1.360 0.053
CO2 Carbon dioxide rCO 1.162 1.215 0.053
19 molecules.