return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Internal rotation

IV.A.5. Compare Barriers to Internal Rotation for C3H6O (Propylene oxide)

Experimental barrier to internal rotation is 10.7+- 0.6 kJ/mol
Experimental data from 1957Swa/Her:100

Energy Differences (Calculated - Experimental) in kJ/mol
Click on an entry for additional details
Methods with predefined basis sets
semi-empirical AM1 -8.6
PM3 -7.7

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF -1.3 0.3 0.5 0.7
density functional B3LYP -1.1 -0.1 -0.6 -0.8
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 -0.7 0.5 0.2 0.5
3-21G 6-31G* 6-31+G** cc-pVTZ
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
1957Swa/Her:100 JD Swalen, DR Herschbach, "Internal barrier of propylene oxide from the microwave spectrum. I" J. Chem. Phys. 27(1), 100, 1957

Got a better number? Please email us at [email protected]