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

Isomers of C6H7N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H7N 109068 2-Methylpyridine 0.0 sketch of 2-Methylpyridine
b C6H5NH2 62533 aniline 113.5 sketch of aniline
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
85.3 b
PM3 0.0 a
0.7 b
PM6 0.0 a
-4.8 b
MNDOd
506.5 b
composite G1
NC
G2MP2
NC
G2
NC
G3
NC
G3B3 0.0 a
298.9 b
G3MP2
NC
G4 0.0 a
297.1 b
Group additivity gaw
87.0 b
molecular mechanics DREIDING
71.2 b
MM3
85.8 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
NC

NC

NC

NC
 
NC
 
NC

NC

NC

NC

NC
   
NC
 
density functional BLYP
NC

NC
     
NC
   
NC

NC
     
NC
   
B1B95
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC
 
NC
B3LYP
NC

NC
 
NC

NC

NC

NC
 
NC

NC

NC

NC
 
NC
   
B3LYPultrafine        
NC
                     
B3PW91
NC

NC
   
NC
 
NC
 
NC

NC
     
NC
   
mPW1PW91
NC

NC

NC

NC

NC
     
NC

NC
   
NC

NC
 
NC
PBEPBE
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
NC

NC
 
NC
 
NC
   
NC

NC
 
NC
       
MP2=FULL  
NC
   
NC
     
NC
             
MP3        
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD        
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF        
NC

NC

NC

NC

NC

NC
density functional B1B95        
NC

NC
       
B3LYP        
NC

NC

NC

NC

NC

NC
Moller Plesset perturbation MP2        
NC

NC

NC

NC

NC

NC

Single point energy calculations (select basis sets)
aug-cc-pVDZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G*
NC
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.