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Completed calculations for C2H4 (Ethylene)

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
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 s1e
CBS-Q s1e

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 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
density functional LSDA                     s1ov s1ov       s1ov   s1ov s1ov   s1ov s1ov   s1ov s1ov
BLYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
B3LYPultrafine s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
M06-2X s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
PBEPBEultrafine s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
PBE1PBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
TPSSh s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
wB97X-D s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov         s1ov s1ov
B97D3 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov         s1ov s1ov s2ov
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 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
MP2=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov
ROMP2                                                 s1ov
MP3 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
MP3=FULL         s1ov   s1ov                           s1ov s1ov   s1ov s1ov
MP4 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
MP4=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
B2PLYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
B2PLYP=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov   s1ov s1ov
B2PLYP=FULLultrafine         s1ov s2ov                 s2ov s2ov     s1ov s2ov              
Configuration interaction CID s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
CISD s1ov s1o s1ov s1ov s1ov s1o s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
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 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov
QCISD(T) s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
QCISD(T)=FULL                                               s1ov s1ov
QCISD(TQ) s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1dnf s1ov s1dnf              
Coupled Cluster CCD s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
CCSD s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
CCSD=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov
CCSD(T) s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD(T)=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
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 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov      
BLYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B3LYPultrafine s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
M06-2X s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
PBEPBEultrafine s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
PBE1PBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
TPSSh                 s1ov
wB97X-D s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B97D3                 s1ov
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
MP2=FULL s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
MP3 s1ov s1ov s1ov s1ov s1ov s1ov      
MP4 s1ov s1ov s1ov s1ov s1ov s1ov      
MP4=FULL s1ov s1ov s1ov s1ov s1ov s1ov      
B2PLYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B2PLYP=FULL                 s1ov
Configuration interaction CID s1ov s1ov s1ov s1ov s1ov s1ov      
CISD s1ov s1ov s1ov s1ov s1ov s1ov      
Quadratic configuration interaction QCISD s1ov s1ov s1ov s1ov s1ov s1ov      
QCISD(T) s1ov s1ov s1ov s1ov s1ov s1ov      
QCISD(TQ) s1ov s1ov s1ov s1ov s1ov s1ov      
Coupled Cluster CCD s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD=FULL s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD(T) s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD(T)=FULL s1ov s1ov s1ov s1ov s1ov s1ov      

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* s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s1e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e   s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s1e s1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
molecular mechanics DREIDING s1c1t1

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