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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C2H2Cl4

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CHCl2CHCl2 79345 Ethane, 1,1,2,2-tetrachloro-   sketch of Ethane, 1,1,2,2-tetrachloro-
b CH2ClCCl3 630206 1,1,1,2-tetrachloroethane   sketch of 1,1,1,2-tetrachloroethane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVDZ cc-pVTZ
hartree fock HF 0.0 a
10.4 b
   
6-31G* cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2     0.0 a
2.3 b
B2PLYP=FULLultrafine 0.0 a
4.1 b
0.0 a
2.5 b
 
6-31G* cc-pVDZ cc-pVTZ
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.