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IV.A.5. Compare Barriers to Internal Rotation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

Experimental barrier to internal rotation is 45.3 kJ/mol
Experimental data from 1975Miz/Shi:2085
V1=1866.7, V2=-1110.9, V3=1917.5 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -28.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 0.4 -3.5 -3.2 -2.5 -3.0              
density functional B3LYP -4.0 -7.5 -7.4 -8.0 -8.2              
wB97X-D   -8.7     -9.4              
B97D3         -9.1 -8.6 -9.1 -9.5 -9.5 -9.5    
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.7 -5.8 -5.9 -6.0 -7.3              
MP2=FULL         -6.6   -8.9 -7.0   -7.5 -8.7 -9.8
B2PLYP             -8.1          
Coupled Cluster CCSD   -6.8     -7.5   -8.3          
CCSD=FULL         -6.7     -7.0   -7.7    
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-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
1975Miz/Shi:2085 S Mizushima, T Shimanouchi, I Harada, Y Abe, H takeuchi, "Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States" Can. J. Phys. 53, 1975, 2085.

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