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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C2H2Cl4

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2ClCCl3 630206 1,1,1,2-tetrachloroethane   sketch of 1,1,1,2-tetrachloroethane
b CHCl2CHCl2 79345 Ethane, 1,1,2,2-tetrachloro- 0.0 sketch of Ethane, 1,1,2,2-tetrachloro-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 113.7 a
0.0 b
PM3 88.3 a
0.0 b
PM6 92.5 a
0.0 b
composite G1 -2.3 a
0.0 b
G2MP2 -1.9 a
0.0 b
G2 -2.3 a
0.0 b
G3 -2.2 a
0.0 b
G3B3 102.0 a
0.0 b
G4 NC
0.0 b
CBS-Q 108.0 a
0.0 b

Methods with standard basis sets
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.