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IV.A.5. Compare Barriers to Internal Rotation for CH2ClCHO (chloroacetaldehyde)

Experimental barrier to internal rotation is 505.8 kJ/mol
Experimental data from 1990Dur/Pha:459
V1=414 V2=191 V3=-203 V4=44 V6=-26 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -497.2
PM3 -498.9
PM6 -494.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
hartree fock HF -493.5 -491.4 -490.1 -490.1    
density functional B1B95 -493.6 -492.0 -490.7 -491.2    
B3LYP -494.2 -492.6 -491.3 -491.5    
PBEPBEultrafine -491.8 -492.0 -490.6 -491.3 -491.5 -491.5
wB97X-D -494.0 -491.9 -490.7 -491.6 -491.7 -491.7
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 -495.4 -493.3 -493.2 -492.2 -492.2  
MP2=FULL   -493.3 -493.2 -491.9 -491.7 -491.7
B2PLYP   -492.7   -491.6 -491.8  
Coupled Cluster CCSD   -493.5 -493.3 -492.2 -492.2  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
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
1990Dur/Pha:459 Durig JR, Phan HV, Little TS, Tolley CL "Far-Infrared Spectrum, Conformational Stability, Barriers to Internal Rotation, Normal Coordinate Calculations, and Vibrational Assignment for Choloracetaldehyde" Struct. Chem. 1, 1990, 459-472

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