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Release 22May 2022
NIST Standard Reference Database 101
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III.F.2.

Completed calculations for C2H6 (Ethane)

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 c2o
PM3 c2o
composite G1 c1e
G2MP2 c1e
G2 c1e c2e
G3 c1e c2dnf
G3B3 c1e c2e
G3MP2 c1e
G4 c1e
CBS-Q c1e c2dnf
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c2o
density functional LSDA   c1ov c2o     c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
BLYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov       c1ov c1ov
B1B95 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c1ov       c1ov c1ov
B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
B3PW91 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov       c1ov c1ov
mPW1PW91 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c1ov       c1ov c1ov
M06-2X c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
PBEPBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c1ov     c1ov c1ov c1ov
PBEPBEultrafine c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
PBE1PBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
HSEh1PBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1ov c1ov
TPSSh c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov   c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov         c1ov c1ov
wB97X-D c1ov c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov   c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov         c1ov c1ov
B97D3 c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c2o   c1ov c2o c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov         c1ov c1ov c2o
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov
MP2=FULL c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov
MP3 c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o         c1ov c1ov
MP3=FULL   c1ov c1ov c1ov c1ov c2o c1ov c1ov c2o c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov c1ov           c1ov c1ov
MP4 c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1o         c1o c1o
MP4=FULL c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov         c1o  
B2PLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov           c1ov c1ov
B2PLYP=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o   c1ov c1ov c1ov   c1ov c1ov           c1ov c1ov
B2PLYP=FULLultrafine         c1ov c2o                 c2o c2o     c1ov c2o              
Configuration interaction CID c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o         c1ov c1o
CISD c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o         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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1o         c1ov c1ov
QCISD(T) c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1o         c1ov c1ov
QCISD(T)=FULL         c1ov   c1ov             c1ov c1ov c1ov c1ov c1ov           c1o  
QCISD(TQ) c1ov c1ov     c1ov c1ov c1ov   c1ov c1ov c1ov c1o c1ov c1ov c1o c1o c1ov c1o              
QCISD(TQ)=FULL         c1ov   c1ov             c1ov c1o   c1ov                
Coupled Cluster CCD c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1o   c1ov c1ov   c1ov c1ov
CCSD c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o         c1ov c1ov
CCSD=FULL c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o         c1ov c1ov
CCSD(T) c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o c1ov c1ov c1ov   c1o c1o
CCSD(T)=FULL c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o c1ov c1ov c1ov   c1o  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ 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 c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov      
BLYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
B3LYPultrafine c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
M06-2X c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2o
PBEPBEultrafine c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
PBE1PBE c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
TPSSh                 c1ov
wB97X-D c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
B97D3                 c1ov
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
MP3 c1ov c1ov c1ov c1ov c1ov c1ov      
MP4 c1ov c1ov c1ov c1ov c1ov c1ov      
MP4=FULL c1ov c1ov c1ov c1ov c1ov c1ov      
B2PLYP                 c1ov
B2PLYP=FULL                 c1ov
Configuration interaction CID c1ov c1ov c1ov c1ov c1ov c1ov      
CISD c1ov c1ov c1ov c1ov c1ov c1ov      
Quadratic configuration interaction QCISD c1ov c1ov c1ov c1ov c1ov c1ov      
QCISD(T) c1ov c1ov c1ov c1ov c1ov c1ov      
QCISD(TQ) c1ov c1ov c1ov c1ov c1ov c1ov      
Coupled Cluster CCD c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD=FULL c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD(T) c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD(T)=FULL c1ov c1ov c1ov c1ov c1ov c1ov      
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 c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e c1e c1e c1e
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
MP4// HF/6-31G* 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 c1e   c1e
CCSD(T)// HF/6-31G* c1e c1e c1e c1e c1e c1e
CCSD// B3LYP/6-31G* c1e c1e c1e c1e   c1e
CCSD(T)// B3LYP/6-31G* c1e c1e c1e c1e   c1e
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
CCSD(T)// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e

Barriers to internal rotation or inversion

Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING s1c1t1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1  
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ aug-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.