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

Isomers of C4H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH(CH3)CH3 75285 Isobutane 0.0 sketch of Isobutane
b CH3CH2CH2CH3 106978 Butane 9.2 sketch of Butane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
220.4 b
PM3 0.0 a
PM6
211.5 b
MNDOd 0.0 a
-12.2 b
composite G1 0.0 a
383.0 b
G2MP2 0.0 a
383.2 b
G2 0.0 a
383.1 b
G3 0.0 a
382.8 b
G3B3 0.0 a
361.5 b
G3MP2 0.0 a
382.9 b
G4 0.0 a
NC
CBS-Q 0.0 a
381.6 b
Group additivity gaw
-126.0 b
molecular mechanics MM3 0.0 a
6.3 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 cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
3.1 b
0.0 a 0.0 a 0.0 a
NC
0.0 a 0.0 a
NC
0.0 a
368.3 b

NC
0.0 a
372.4 b
density functional LSDA                    
NC
                   
BLYP 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
346.2 b
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
NC
  0.0 a 0.0 a   0.0 a     0.0 a
339.6 b
   
B1B95 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
NC
  0.0 a 0.0 a   0.0 a 0.0 a   0.0 a
351.8 b
   
B3LYP 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
4.1 b
0.0 a   0.0 a
NC
0.0 a 0.0 a
NC
0.0 a
349.0 b

NC
 
B3LYPultrafine         0.0 a        
NC

NC
    0.0 a     0.0 a        
B3PW91 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
NC
  0.0 a 0.0 a   0.0 a 0.0 a   0.0 a
349.1 b
   
mPW1PW91 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
NC
  0.0 a 0.0 a   0.0 a     0.0 a
351.5 b
   
M06-2X     0.0 a
369.9 b
  0.0 a                 0.0 a     0.0 a        
PBEPBE 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
5.2 b
  0.0 a 0.0 a   0.0 a 0.0 a   0.0 a
341.1 b

NC
 
PBEPBEultrafine         0.0 a        
NC

NC
                   
PBE1PBE         0.0 a          
NC
                   
HSEh1PBE   0.0 a
363.6 b
    0.0 a   0.0 a      
NC
    0.0 a
354.6 b
             
TPSSh         0.0 a   0.0 a     0.0 a
352.8 b

NC
    0.0 a
NC
   
NC
     
wB97X-D     0.0 a
364.8 b
  0.0 a
360.0 b
  0.0 a
358.0 b
  0.0 a
356.6 b
 
NC
0.0 a
357.4 b
0.0 a
358.0 b
0.0 a
357.0 b

NC
  0.0 a
356.9 b

NC
     
B97D3   0.0 a
355.6 b
    0.0 a
350.6 b
  0.0 a
349.0 b
  0.0 a
347.8 b
  0.0 a
347.3 b
0.0 a
348.2 b
  0.0 a
347.5 b

NC
  0.0 a
347.5 b

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 cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
368.7 b
0.0 a   0.0 a
365.4 b
0.0 a 0.0 a
NC
0.0 a 0.0 a 0.0 a
NC
0.0 a 0.0 a
NC

  b

NC
 
MP2=FULL 0.0 a 0.0 a     0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
NC
  0.0 a 0.0 a
NC
  0.0 a
NC
 
NC
 
MP3         0.0 a   0.0 a      
NC
                   
MP3=FULL         0.0 a   0.0 a      
NC
                   
MP4=FULL                    
NC
                   
B2PLYP         0.0 a   0.0 a     0.0 a
NC
    0.0 a     0.0 a        
B2PLYP=FULL   0.0 a     0.0 a   0.0 a      
NC
                   
Configuration interaction CID         0.0 a          
NC
 
NC
               
CISD         0.0 a          
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a     0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a       0.0 a              
QCISD(T)                    
NC
                   
QCISD(TQ)        
NC
                               
Coupled Cluster CCD         0.0 a          
NC
                   
CCSD         0.0 a         0.0 a
NC
    0.0 a              
CCSD=FULL         0.0 a         0.0 a
NC
    0.0 a              
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_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 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a     0.0 a
372.7 b
density functional LSDA                
NC
BLYP                
NC
B1B95 0.0 a
5.3 b
0.0 a
5.9 b
           
NC
B3LYP 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a     0.0 a
352.9 b
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                 0.0 a
344.6 b
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D                
NC
B97D3                
NC
Moller Plesset perturbation MP2 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a     0.0 a
362.1 b
MP2=FULL                
NC
MP3                
NC
MP4                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC
Configuration interaction CISD                
NC
Coupled Cluster CCD                
NC
CCSD                
NC
CCSD(T)                
NC

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
  b

  b

  b

  b
0.0 a
379.7 b
MP2FC// B3LYP/6-31G* 0.0 a
  b

  b

  b
0.0 a
357.8 b
MP2FC// MP2FC/6-31G* 0.0 a
367.6 b
0.0 a
366.0 b

NC

  b

NC
MP4// HF/6-31G*
  b
0.0 a
377.7 b

  b
  0.0 a
378.7 b
MP4// B3LYP/6-31G*  
  b

  b
  0.0 a
357.0 b
MP4// MP2/6-31G* 0.0 a
365.4 b
 
  b
 
NC
Coupled Cluster CCSD// HF/6-31G*   0.0 a
377.5 b

NC
 
NC
CCSD(T)// HF/6-31G*  
  b

NC
 
NC
CCSD// B3LYP/6-31G* 0.0 a 0.0 a
355.7 b
     
CCSD(T)// B3LYP/6-31G*  
  b
     
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
 
NC
CCSD// MP2FC/6-31G* 0.0 a
365.3 b
    0.0 a
365.4 b
 
CCSD(T)// MP2FC/6-31G*
  b
    0.0 a
366.2 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.