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Calculated Frequencies for CH2ClCHO (chloroacetaldehyde) 1A C1 bisecting, trans

19 07 18 15 43
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 INChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 15.


Click on an entry for details.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q freq

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 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq
ROHF   freq freq freq freq freq freq freq freq       freq freq    
density functional BLYP freq freq freq freq freq freq freq freq freq freq     freq freq    
B1B95 freq   freq freq freq freq freq freq freq freq     freq freq freq  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq  
B3LYPultrafine         freq                   freq  
B3PW91 freq freq freq freq freq freq freq freq freq dnf     freq freq    
mPW1PW91 freq freq freq freq dnf freq freq freq freq freq     freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR   freq dnf    
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq    
HSEh1PBE freq freq freq freq freq freq   freq freq freq     freq freq    
TPSSh         freq   freq     freq       freq    
wB97X-D     freq   freq   freq   freq     freq freq freq freq  
B97D3   freq     freq   freq   freq   freq freq   freq freq freqR
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 freq freq freq freq freq freq freq freq freq freq   freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq    
ROMP2 dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf    
MP3         freq                      
MP3=FULL         freq   freq                  
MP4   freq     freq       freq              
B2PLYP                             freq  
B2PLYP=FULLultrafine         freqR               freqR freqR freq  
Configuration interaction CID   freq freq freq freq     freq                
CISD   freq freq freq freq     freq                
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   freq freq freq freq freq freq freq freq freq     freq freq    
QCISD(T)         freq               freq      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq     freq freq    
CCSD         freq               freq freq    
CCSD(T)         dnf               dnf      
CCSD(T)=FULL         dnf               freq dnf    
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 freq freq freq freq freq freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
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.
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