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

Isomers of C3H7F

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHFCH3 420268 2-Fluoropropane   sketch of 2-Fluoropropane
b CH2FCH2CH3 460139 1-Fluoropropane 0.0 sketch of 1-Fluoropropane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
PM6
0.0 b
composite G1 -297.0 a
0.0 b
G2MP2 -296.3 a
0.0 b
G2 -296.4 a
0.0 b
G3 -296.3 a
0.0 b
G3B3 -278.3 a
0.0 b
G4 NC
0.0 b
CBS-Q -295.4 a
0.0 b

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
density functional LSDA -13.9 a
0.0 b
-26.2 a
0.0 b
-26.2 a
0.0 b
-28.3 a
0.0 b
-25.4 a
0.0 b
-25.4 a
0.0 b
-25.2 a
0.0 b
-24.9 a
0.0 b
-25.4 a
0.0 b
-24.4 a
0.0 b
-24.7 a
0.0 b
-24.6 a
0.0 b
-25.0 a
0.0 b
-24.5 a
0.0 b
  -24.2 a
0.0 b
-24.4 a
0.0 b
 
BLYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
B1B95   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
B3LYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
B3LYPultrafine     a       a   a   a   a     a   a   a   a   a     a   a  
B3PW91   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
mPW1PW91   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
M06-2X   a   a   a   a   a   a   a   a   a   a     a   a   a     a   a  
PBEPBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
PBEPBEultrafine     a       a   a   a   a     a   a   a   a   a     a   a  
PBE1PBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
HSEh1PBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
TPSSh   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
wB97X-D   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
B97D3   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a  
MP2=FULL   a   a   a   a   a   a   a   a   a   a   a   a   a   a NC   a   a NC
MP3           a     a         a   a   a   a        
MP3=FULL     a -20.7 a
0.0 b
-23.6 a
0.0 b
  a -22.4 a
0.0 b
-22.7 a
0.0 b
-22.5 a
0.0 b
  a   a   a   a -20.2 a
0.0 b
-21.1 a
0.0 b
    a    
MP4   -21.4 a
0.0 b
    -24.6 a
0.0 b
      -21.5 a
0.0 b
  -22.8 a
0.0 b
-22.0 a
0.0 b
-21.1 a
0.0 b
-21.6 a
0.0 b
  -22.5 a
0.0 b
   
MP4=FULL     a       a         a     a     a       a    
B2PLYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
B2PLYP=FULL   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
Configuration interaction CID     a   a   a   a       a       a     a   a        
CISD     a   a   a   a       a           a   a        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD     a   a   a   a   a   a -22.5 a
0.0 b
  a   a   a   a   a       a    
QCISD(T)           a       a       a   a -20.5 a
0.0 b
         
QCISD(T)=FULL           a   -23.3 a
0.0 b
        a     a       a    
Coupled Cluster CCD     a   a   a   a   a   a   a   a -21.9 a
0.0 b

0.0 b
  a   a   a     a    
CCSD           a             a   a   a       a    
CCSD=FULL           a           a -21.8 a
0.0 b
  a   a       a    
CCSD(T)           a   a   a   a   a   a   a   a   a   a     a    
CCSD(T)=FULL           a               a   a       a    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   a   a   a   a   a   a       a
density functional LSDA                 NC
BLYP                   a
B1B95                   a
B3LYP   a   a   a   a   a   a       a
B3LYPultrafine                   a
B3PW91                   a
mPW1PW91                   a
M06-2X                   a
PBEPBE                   a
PBEPBEultrafine                   a
PBE1PBE                   a
HSEh1PBE                   a
TPSSh                   a
wB97X-D   a   a   a   a   a   a       a
B97D3                   a
Moller Plesset perturbation MP2   a   a   a   a   a   a       a
MP2=FULL                   a
MP3=FULL                   a
MP4                 NC
MP4=FULL                   a
B2PLYP                   a
B2PLYP=FULL                   a
Configuration interaction CID                   a
Quadratic configuration interaction QCISD                 NC
QCISD(T)                 NC
QCISD(T)=FULL                 NC
Coupled Cluster CCD                   a
CCSD                   a
CCSD(T)                   a
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.