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Completed calculations for CH2BrCH2Cl (1-bromo-2-chloroethane)

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 c1ov c2ov
PM3 c1ov c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e 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 aug-cc-pVDZ 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
density functional BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B3LYPultrafine   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c2ov 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov 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 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
PBEPBEultrafine   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c2ov 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 c2ov 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 c2ov 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
wB97X-D c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov 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 c1ov c2ov 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-pVDZ 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 c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov  
MP2=FULL c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov  
MP3         c1ov c2ov   c1ov c2ov       c2ov c1ov c2ov c1ov c2ov c1ov c2o      
MP4=FULL   c1ov     c1ov       c1ov       c1ov   c1ov    
B2PLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov 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 c2ov 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 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov     c2ov   c1ov c2ov c1ov c2ov      
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov     c2o   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-pVDZ 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 c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o  
QCISD(T)         c1ov c2ov     c1ov c2ov     c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o  
QCISD(T)=FULL         c1ov c2ov   c1ov           c1ov   c1ov    
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o  
CCSD         c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o  
CCSD=FULL         c1ov c2ov         c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1o c2o  
CCSD(T)         c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c2o  
CCSD(T)=FULL         c1o c2ov             c2ov c1ov c2ov c1o c2o 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-pVDZ 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
density functional BLYP                 c1ov c2ov
B1B95                 c1ov c2ov
B3LYP c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov     c1ov c2ov
B3LYPultrafine                 c1ov c2ov
B3PW91                 c1ov c2ov
mPW1PW91                 c1ov c2ov
M06-2X                 c1ov c2ov
PBEPBE                 c1ov c2ov
PBEPBEultrafine                 c1ov c2ov
PBE1PBE                 c1ov c2ov
HSEh1PBE                 c1ov c2ov
TPSSh                 c1ov c2ov
wB97X-D c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov     c1ov c2ov
B97D3                 c1ov c2ov
Moller Plesset perturbation MP2 c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov     c1ov c2ov
MP2=FULL                 c1ov c2ov
MP3                 c1o c2ov
MP4=FULL                 c1ov
B2PLYP                 c1ov c2ov
B2PLYP=FULL                 c1ov c2ov
B2PLYP=FULLultrafine                 c1ov c2ov
Configuration interaction CID                 c1ov c2ov
CISD                 c1ov c2ov
Quadratic configuration interaction QCISD                 c1ov c2ov
QCISD(T)                 c1ov c2ov
QCISD(T)=FULL                 c1o
Coupled Cluster CCD                 c1ov c2ov
CCSD                 c1ov c2ov
CCSD=FULL                 c1ov c2ov
CCSD(T)=FULL                 c1o

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical PM6 s1c1t1

Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1  
density functional B3LYP s1c1t1 s1c1t1  
wB97X-D s1c1t1 s1c1t1  
B97D3 s1c1t1 s1c1t1  
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1  
B2PLYP     s1c1t1
Coupled Cluster CCSD s1c1t1 s1c1t1  
6-31G* 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.