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IV.A.4. (XIV.F.)

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

Isomers of F2S2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a FSSF 13709358 Difluorodisulfane   sketch of Difluorodisulfane
b S2F2 16860994 Thio-thionyl fluoride 0.0 sketch of Thio-thionyl fluoride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 -29.8 a
0.0 b
PM3 -75.3 a
0.0 b
PM6 -16.5 a
0.0 b
composite G1 -25.0 a
0.0 b
G2MP2 -15.8 a
0.0 b
G2 -21.2 a
0.0 b
G3 -17.6 a
0.0 b
G3B3 5.4 a
0.0 b
G3MP2 -13.0 a
0.0 b
G4 5.3 a
0.0 b
CBS-Q 4.1 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.