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Completed calculations for CH2ClCHO (chloroacetaldehyde)

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 PM3 c1o c2o
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G4 c1e
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 aug-cc-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 c2ov c1ov c2ov
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov    
density functional BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
B1B95 c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov 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  
B3LYPultrafine         c1ov c2ov                   c1ov  
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov     c1ov c2ov c1ov c2ov    
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
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 c2ov    
PBEPBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
HSEh1PBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
TPSSh         c1ov   c1ov     c1ov       c1ov    
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B97D3   c1ov c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov 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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov   c1ov c1ov c2ov c1ov c2ov c1ov  
MP2=FULL c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
MP3         c1ov c2ov   c1o                  
MP3=FULL         c1ov   c1ov                  
MP4   c1ov c2ov     c1ov c2ov       c1ov c2ov              
B2PLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c1ov c2ov  
B2PLYP=FULLultrafine         c1ov c2ov               c1ov c2ov c1ov c2ov c1ov c2ov  
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov                
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     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 aug-cc-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     c1ov c2ov c1ov c2ov    
QCISD(T)         c1ov c2ov               c1ov c2ov c1o c2ov    
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov    
CCSD         c1ov c2ov               c1ov c2ov c1ov c2ov    
CCSD(T)         c2ov               c2ov c1o c2ov    
CCSD(T)=FULL         c2ov               c1ov c2ov 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) TZVP cc-pVDZ cc-pVTZ 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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov
density functional B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
PM6 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1    
density functional B1B95 s1c1t1 s1c1t1 s1c1t1 s1c1t1    
B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1    
PBEPBEultrafine s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
wB97X-D s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1  
MP2=FULL   s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
B2PLYP   s1c1t1   s1c1t1 s1c1t1  
Coupled Cluster CCSD   s1c1t1 s1c1t1 s1c1t1 s1c1t1  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
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.