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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 QCISD/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 1.668 0.236
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 1.363 0.096
O2 Oxygen diatomic rOO 1.208 1.296 0.088
NO Nitric oxide rNO 1.154 1.241 0.087
AlF3 Aluminum trifluoride rAlF 1.630 1.711 0.081
C2H2 Acetylene rCC 1.203 1.271 0.068
C3H6 Cyclopropane rCC 1.501 1.569 0.068
H2CO Formaldehyde rCO 1.205 1.273 0.068
N2 Nitrogen diatomic rNN 1.098 1.165 0.068
CO Carbon monoxide rCO 1.128 1.191 0.063
CH2CHCH3 Propene rCC 1.488 1.549 0.061
C2H4 Ethylene rCC 1.339 1.397 0.058
HCl Hydrogen chloride rHCl 1.275 1.331 0.057
CO2 Carbon dioxide rCO 1.162 1.219 0.057
BF3 Borane, trifluoro- rBF 1.307 1.362 0.055
20 molecules.