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

Isomers of C4H7N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH(CH3)CN 78820 Propanenitrile, 2-methyl- 0.0 sketch of Propanenitrile, 2-methyl-
b CH3CH2CH2CN 109740 Butanenitrile 9.4 sketch of Butanenitrile
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
7.0 b
G2MP2 0.0 a
6.4 b
G2 0.0 a
6.4 b
G3 0.0 a
6.2 b
G3B3 0.0 a
6.1 b
G4 0.0 a
6.0 b
CBS-Q 0.0 a
3.8 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a
1.1 b
0.0 a
5.0 b
0.0 a
5.0 b
0.0 a
1.6 b
0.0 a
1.2 b
0.0 a
1.3 b
0.0 a
1.6 b
0.0 a
1.2 b
0.0 a
1.5 b
0.0 a
1.2 b
  0.0 a
1.8 b
0.0 a
1.3 b
0.0 a
1.1 b
0.0 a
1.2 b
0.0 a
1.1 b
0.0 a
1.0 b
density functional LSDA   0.0 a
5.0 b
    0.0 a
2.7 b
0.0 a
2.6 b
0.0 a
2.8 b
0.0 a
2.4 b
0.0 a
2.8 b
0.0 a
3.2 b
  0.0 a 0.0 a
2.2 b
0.0 a
2.3 b
0.0 a
2.5 b
0.0 a
2.4 b
 
BLYP 0.0 a
1.5 b
0.0 a
2.8 b
0.0 a
2.8 b
0.0 a
0.9 b
0.0 a
1.2 b
0.0 a
1.1 b
0.0 a
1.1 b
0.0 a
0.5 b
0.0 a
0.7 b
0.0 a
1.6 b
  0.0 a
0.7 b
0.0 a
0.4 b
0.0 a
0.5 b
 
NC
 
B1B95 0.0 a
1.3 b
0.0 a
4.8 b
0.0 a
4.8 b
0.0 a
1.3 b
0.0 a
1.4 b
0.0 a
1.4 b
0.0 a
1.6 b
0.0 a
1.2 b
0.0 a
1.5 b
0.0 a
1.6 b
  0.0 a
1.5 b
0.0 a
0.9 b
0.0 a
1.1 b
0.0 a
1.1 b
0.0 a
1.2 b
 
B3LYP 0.0 a
1.5 b
0.0 a
3.5 b
0.0 a
3.5 b
0.0 a
1.1 b
0.0 a
1.3 b
0.0 a
1.3 b
0.0 a
1.3 b
0.0 a
0.8 b
0.0 a
1.1 b
0.0 a
1.6 b
  0.0 a
1.2 b
0.0 a
0.7 b
0.0 a
0.8 b
0.0 a
0.9 b
0.0 a
0.9 b
 
B3LYPultrafine   0.0 a
3.5 b
    0.0 a
1.2 b
0.0 a
1.2 b
0.0 a
1.3 b
0.0 a
0.7 b
      0.0 a
1.1 b
0.0 a
0.7 b
0.0 a
0.8 b
0.0 a
0.8 b
0.0 a
0.9 b
 
B3PW91 0.0 a
1.2 b
0.0 a
4.0 b
0.0 a
4.0 b
0.0 a
1.0 b
0.0 a
1.1 b
0.0 a
1.1 b
0.0 a
1.2 b
0.0 a
0.8 b
0.0 a
1.1 b
0.0 a
1.3 b
  0.0 a
1.0 b
0.0 a
0.7 b
0.0 a
0.6 b
     
mPW1PW91 0.0 a
1.3 b
0.0 a
4.6 b
0.0 a
4.6 b
0.0 a
1.3 b
0.0 a
1.4 b
0.0 a
1.4 b
0.0 a
1.6 b
0.0 a
1.1 b
0.0 a
1.4 b
0.0 a
1.5 b
  0.0 a
1.4 b
0.0 a
1.1 b
0.0 a
1.0 b
0.0 a
1.1 b
0.0 a
1.1 b
 
M06-2X 0.0 a
2.7 b
0.0 a
7.2 b
0.0 a
7.1 b
0.0 a
4.0 b
0.0 a
4.1 b
0.0 a
4.1 b
0.0 a
4.4 b
0.0 a
3.9 b
0.0 a
4.6 b
0.0 a
4.0 b
  0.0 a
4.5 b
0.0 a
3.9 b
0.0 a
3.5 b
0.0 a
4.3 b
0.0 a
3.9 b
 
PBEPBE 0.0 a
1.4 b
0.0 a
3.9 b
0.0 a
3.9 b
0.0 a
1.2 b
0.0 a
1.4 b
0.0 a
1.4 b
0.0 a
1.5 b
0.0 a
1.0 b
0.0 a
1.3 b
0.0 a
1.7 b
  0.0 a
1.3 b
0.0 a
0.9 b
0.0 a
1.0 b
0.0 a
1.0 b
0.0 a
1.1 b
 
PBEPBEultrafine   0.0 a
3.8 b
    0.0 a
1.3 b
0.0 a
1.2 b
0.0 a
1.4 b
0.0 a
0.9 b
      0.0 a
1.2 b
0.0 a
0.7 b
0.0 a
0.9 b
0.0 a
0.9 b
0.0 a
1.0 b
 
PBE1PBE 0.0 a
1.4 b
0.0 a
4.8 b
0.0 a
4.8 b
0.0 a
1.5 b
0.0 a
1.5 b
0.0 a
1.5 b
0.0 a
1.8 b
0.0 a
1.3 b
0.0 a
1.6 b
0.0 a
1.7 b
  0.0 a
1.7 b
0.0 a
1.3 b
0.0 a
1.2 b
0.0 a
1.3 b
0.0 a
1.4 b
 
HSEh1PBE 0.0 a
1.4 b
0.0 a
4.7 b
0.0 a
4.7 b
0.0 a
1.4 b
0.0 a
1.5 b
0.0 a
1.5 b

  b
0.0 a
1.3 b
0.0 a
1.6 b
0.0 a
1.7 b
  0.0 a
1.7 b
0.0 a
1.2 b
0.0 a
1.2 b
0.0 a
1.3 b
0.0 a
1.3 b
 
TPSSh   0.0 a
4.5 b
0.0 a
4.5 b
0.0 a
1.3 b
0.0 a
1.5 b
0.0 a
1.4 b
0.0 a
1.6 b
0.0 a
1.1 b
      0.0 a
1.4 b
0.0 a
1.0 b
0.0 a
1.0 b
0.0 a
1.1 b
0.0 a
1.1 b
 
wB97X-D     0.0 a
5.2 b
  0.0 a
2.5 b
  0.0 a
2.8 b
  0.0 a
2.7 b
    0.0 a
2.6 b
0.0 a
2.8 b
0.0 a
2.3 b
  0.0 a
2.4 b
 
B97D3   0.0 a
5.6 b
    0.0 a
3.1 b
  0.0 a
3.2 b
  0.0 a
2.9 b
  0.0 a
3.1 b
0.0 a
2.9 b
  0.0 a
2.6 b
  0.0 a
2.7 b
 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
3.6 b
0.0 a
8.3 b
0.0 a
8.3 b
0.0 a
6.1 b
0.0 a
6.3 b
0.0 a
6.1 b
0.0 a
7.4 b
0.0 a
6.3 b
0.0 a
6.3 b
0.0 a
6.9 b
  0.0 a
7.7 b
0.0 a
5.5 b
0.0 a
5.8 b
0.0 a
6.7 b
0.0 a
6.1 b
 
MP2=FULL 0.0 a
3.6 b
0.0 a
8.4 b
0.0 a
8.4 b
0.0 a
6.2 b
0.0 a
6.5 b
0.0 a
6.3 b
0.0 a
7.6 b
0.0 a
6.5 b
0.0 a
6.5 b
0.0 a
8.9 b
  0.0 a
7.9 b
0.0 a
5.7 b
0.0 a
6.7 b
0.0 a
7.0 b
0.0 a
7.2 b
 
MP3         0.0 a
3.8 b
  0.0 a
4.9 b
        0.0 a
5.3 b
0.0 a
3.1 b
0.0 a      
MP3=FULL        
NC
  0.0 a
5.1 b
        0.0 a
5.4 b
0.0 a
3.2 b
0.0 a
3.9 b
     
MP4   0.0 a
8.0 b
    0.0 a
5.8 b
      0.0 a
6.0 b
    0.0 a
7.4 b
0.0 a
5.3 b
0.0 a
5.5 b
0.0 a
6.2 b
   
MP4=FULL   0.0 a
8.0 b
    0.0 a
6.1 b
      0.0 a
6.1 b
      0.0 a
5.5 b
  0.0 a
6.6 b
   
B2PLYP 0.0 a
2.3 b
0.0 a
5.5 b
0.0 a
5.5 b
0.0 a
3.0 b
0.0 a
3.1 b
0.0 a
3.1 b
0.0 a
3.6 b
0.0 a
2.9 b
0.0 a
3.1 b
0.0 a
3.5 b
  0.0 a
3.7 b
0.0 a
2.6 b
0.0 a
2.7 b
0.0 a
3.0 b
0.0 a
2.9 b
 
B2PLYP=FULL 0.0 a
2.3 b
0.0 a
5.6 b
0.0 a
5.5 b
0.0 a
3.1 b
0.0 a
3.2 b
0.0 a
3.2 b
0.0 a
3.7 b
0.0 a
3.0 b
0.0 a
3.2 b
0.0 a
4.0 b
  0.0 a
3.7 b
0.0 a
2.6 b
0.0 a
3.0 b
0.0 a
3.1 b
0.0 a  
Configuration interaction CID   0.0 a
6.5 b
0.0 a
6.5 b
0.0 a
3.9 b
0.0 a
3.5 b
    0.0 a
3.5 b
                 
CISD   0.0 a
6.6 b
0.0 a
6.6 b
0.0 a
4.0 b
0.0 a
3.6 b
    0.0 a
3.5 b
                 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
6.8 b
0.0 a
6.8 b
0.0 a
4.5 b
0.0 a
4.2 b
0.0 a
4.2 b
0.0 a
5.2 b
0.0 a
4.2 b
0.0 a
4.4 b
0.0 a
4.6 b
  0.0 a
5.7 b
0.0 a
3.7 b
0.0 a
3.6 b
0.0 a
4.5 b
   
QCISD(T)         0.0 a
5.0 b
            0.0 a
6.5 b
0.0 a
4.4 b
  0.0 a
5.3 b
   
QCISD(T)=FULL         0.0 a
5.2 b
  0.0 a
6.3 b
          0.0 a
4.6 b
  0.0 a
5.6 b
   
Coupled Cluster CCD   0.0 a
6.7 b
0.0 a
6.7 b
0.0 a
4.3 b
0.0 a
4.0 b
0.0 a
4.0 b
0.0 a
5.1 b
0.0 a
4.0 b
0.0 a
4.2 b
0.0 a
4.5 b
  0.0 a
5.6 b
0.0 a
3.5 b
0.0 a
3.5 b
0.0 a
4.4 b
   
CCSD         0.0 a
4.1 b
            0.0 a
5.6 b
0.0 a
3.6 b
  0.0 a    
CCSD=FULL         0.0 a
4.3 b
       
NC
  0.0 a
5.8 b
0.0 a
3.8 b
0.0 a 0.0 a
4.7 b
   
CCSD(T)         0.0 a
4.9 b
            0.0 a
6.5 b
0.0 a
4.4 b
  0.0 a
5.3 b
   
CCSD(T)=FULL         0.0 a
5.1 b
            0.0 a 0.0 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

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 0.0 a
3.2 b
0.0 a
3.6 b
0.0 a
2.1 b
0.0 a
2.5 b
0.0 a
2.0 b
0.0 a
2.1 b
    0.0 a
1.0 b
density functional B3LYP 0.0 a
3.0 b
0.0 a
3.6 b
0.0 a
2.0 b
0.0 a
2.6 b
0.0 a
2.0 b
0.0 a
2.0 b
    0.0 a
0.8 b
PBEPBE                 0.0 a
1.1 b
Moller Plesset perturbation MP2 0.0 a
7.4 b
0.0 a
8.3 b
0.0 a
8.0 b
0.0 a
9.1 b
0.0 a
7.5 b
0.0 a
7.6 b
    0.0 a
6.0 b
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.