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Completed calculations for CH3CH2CH2CH3 (Butane)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
CBS-Q c1e c2e

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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c2ov
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov    
B1B95 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov    
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov  
B3LYPultrafine   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov    
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov    
M06-2X c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
PBEPBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c1ov  
PBEPBEultrafine   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
PBE1PBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
HSEh1PBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
TPSSh c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov      
wB97X-D c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov      
B97D3 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov     c1ov c2ov
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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov  
MP2=FULL c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov   c1ov  
MP3         c1ov c2ov   c1ov c2ov       c1ov c1ov c2ov c1ov c2ov c1o c2o              
MP3=FULL   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2ov c1o        
MP4   c1ov c2ov     c1ov c2ov       c1ov c2ov   c1dnf c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1o c2o        
MP4=FULL   c1ov c2ov     c1ov c2ov       c1ov c2ov   c1ov   c1ov c2ov c1ov c2o   c1ov c2o c1o c2o        
B2PLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
B2PLYP=FULL c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2o        
B2PLYP=FULLultrafine c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov     c1ov   c1ov c1o              
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov     c1ov   c1ov c1ov              
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   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2ov c2o        
QCISD(T)         c1ov c2ov     c1ov c2ov     c1ov c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2o c1dnf        
QCISD(T)=FULL         c1ov c2ov   c1ov c2ov       c1o   c1ov c2o c1o c2o c1dnf c1o c2o c1o c1dnf      
QCISD(TQ)         c1ov                                
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1o c2o   c1ov c2ov          
CCSD         c1ov c2ov         c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2o c1dnf c1ov c2ov c1dnf c2o c1dnf      
CCSD=FULL         c1ov c2ov         c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2ov c1o        
CCSD(T)         c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c1ov c2o c1ov c2ov c1ov c2o c1o c1ov c2o c1dnf        
CCSD(T)=FULL         c1ov c2ov           c1o c1ov c2ov c1ov c2ov c1o   c1ov c2ov c1o c1dnf      
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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov
density functional LSDA                 c1ov
BLYP                 c1ov
B1B95 c1ov c1ov             c1ov
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov
B3LYPultrafine                 c1ov
B3PW91                 c1ov
mPW1PW91                 c1ov
M06-2X                 c1ov
PBEPBE                 c1ov c2ov
PBEPBEultrafine                 c1ov
PBE1PBE                 c1ov
HSEh1PBE                 c1ov
TPSSh                 c1ov
wB97X-D c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov
B97D3                 c1ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov
MP2=FULL                 c1ov
MP3                 c1ov
MP3=FULL                 c1o
MP4                 c1ov
MP4=FULL                 c1o
B2PLYP                 c1ov
B2PLYP=FULL                 c1ov
B2PLYP=FULLultrafine                 c1ov
Configuration interaction CID                 c1o
CISD                 c1ov
Quadratic configuration interaction QCISD                 c1o
QCISD(T)                 c1o
QCISD(T)=FULL                 c1o
Coupled Cluster CCD                 c1ov
CCSD                 c1ov
CCSD=FULL                 c1o
CCSD(T)                 c1ov
CCSD(T)=FULL                 c1o

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e c1e   c1e
MP2FC// B3LYP/6-31G*   c1e c1e c1e   c1e
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c2e c1e
MP4// HF/6-31G* c1e c1e c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G*   c1e c1e     c1e
CCSD(T)// HF/6-31G*   c1e c1e     c1e
CCSD// B3LYP/6-31G*   c1e        
CCSD(T)// B3LYP/6-31G*   c1e        
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e     c1e c2e  
CCSD(T)// MP2FC/6-31G* c1e     c1e c2e  

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t3
PM3 s1c1t3
molecular mechanics AMBER s1c1t1
DREIDING s1c1t3
UFF s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t3 s1c1t3 s1c1t3 s1c1t3
density functional B3LYP s1c1t3 s1c1t3 s1c1t3 s1c1t3
wB97X-D   s1c1t1   s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t3 s1c1t3 s1c1t3 s1c1t1
Coupled Cluster CCSD   s1c1t1    
3-21G 6-31G* 6-31+G** cc-pVTZ
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.