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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 ROMP2/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.054 -0.406
CaCl calcium monochloride rClCa 2.437 2.701 0.264
NCl nitrogen monochloride rNCl 1.611 1.844 0.233
Se2 Selenium diatomic rSeSe 2.166 2.390 0.224
O2 Oxygen diatomic rOO 1.208 1.421 0.214
CaH Calcium monohydride rHCa 2.003 2.186 0.183
CO Carbon monoxide rCO 1.128 1.259 0.131
C2 Carbon diatomic rCC 1.243 1.349 0.107
BrO Bromine monoxide rOBr 1.718 1.824 0.106
He2+ helium dimer cation rHeHe 1.081 1.166 0.085
SO Sulfur monoxide rSO 1.481 1.565 0.084
SO Sulfur monoxide rSO 1.481 1.565 0.084
Ne2+ Neon dimer cation rNeNe 1.765 1.682 -0.083
NO Nitric oxide rNO 1.154 1.228 0.074
CuH Copper monohydride rHCu 1.463 1.390 -0.073
CuH Copper monohydride rHCu 1.463 1.390 -0.073
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
SO Sulfur monoxide rOS 1.500 1.565 0.065
SO Sulfur monoxide rOS 1.500 1.565 0.065
CF2 Difluoromethylene rCF 1.297 1.361 0.063
N3 azide radical rNN 1.181 1.240 0.058
CH3CH2O Ethoxy radical rCC 1.521 1.464 -0.057
PO Phosphorus monoxide rPO 1.476 1.531 0.055
CO+ carbon monoxide cation rCO 1.115 1.166 0.051
24 molecules.