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

Isomers of C2Cl2F2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CF2CCl2 79356 difluorodichloroethylene   sketch of difluorodichloroethylene
b CFClCFCl 311819 cis-1,2-dichloro-1,2-difluoroethylene 0.0 sketch of cis-1,2-dichloro-1,2-difluoroethylene
c CFClCClF 381715 trans-1,2-dichloro-1,2-difluoroethylene 0.1 sketch of trans-1,2-dichloro-1,2-difluoroethylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 -48.9 a
0.0 b
5.5 c
PM3 -25.9 a
0.0 b
3.2 c
PM6 -18.8 a
0.0 b
-14.9 c
composite G1 -8.7 a
0.0 b
-1.6 c
G2MP2 -13.5 a
0.0 b
-1.7 c
G2 -13.9 a
0.0 b
-2.0 c
G3 -14.9 a
0.0 b
-1.9 c
G3B3 -15.3 a
0.0 b
-1.7 c
G4 -14.4 a
0.0 b
-1.0 c
CBS-Q -20.8 a
0.0 b
-6.8 c

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.