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IV.A.5. Compare Barriers to Internal Rotation for B2Cl4 (Diboron tetrachloride)

Experimental barrier to internal rotation is 7.5+- 0.4 kJ/mol
Experimental data from Gurvich
V2=630 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 12.1

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF 2.5 4.6 5.0
density functional B3LYP -2.0 1.9 2.4
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 2.1 2.6 3.2
3-21G 6-31G* 6-31+G**
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.

References

squib reference
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989

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