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

Isomers of CH2F3P

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CF3PH2 420520 phosphine, (trifluoromethyl)-   sketch of phosphine, (trifluoromethyl)-
b PF3CH2 110638169 phosphorane, trifluoromethylene-   sketch of phosphorane, trifluoromethylene-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 -498.7 a
-836.2 b
PM3 -529.6 a
-810.5 b
PM6 -627.2 a
-760.7 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G4 NC
NC
CBS-Q NC
NC

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.