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III.B.1. (XIII.B.1.)

Calculated Frequencies for CH2CHOH (ethenol) 1A' CS

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


Click on an entry for details.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical AM1 freq
PM3 freq
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq   freq   freq
SVWN   freq     freq   freq                      
BLYP freq 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 freq freq
B3LYPultrafine         freq   freq             freq     freq  
B3PW91 freq freq freq freq freq freq freq freq freq freq     freq freq       freq
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq       freq
M06-2X         freq                          
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq       freq
PBEPBEultrafine         freq                          
PBE1PBE         freq                          
HSEh1PBE         freq                          
TPSSh         freq   freq             freq        
Moller Plesset perturbation MP2 freq 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       freq
MP3         freq                          
MP3=FULL         freq   freq                      
MP4   freq     freq                          
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freq                          
Configuration interaction CID   freq freq freq freq     freq                    
CISD   freq freq freq freq     freq                    
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq     freq          
QCISD(T)         freq   freq   freq                  
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq     freq          
CCSD         freq   freq   freq                  
CCSD(T)         freq                          

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF freq freq freq freq freq freq
density functional B1B95 freq freq        
B3LYP freq freq freq freq freq freq
Moller Plesset perturbation MP2 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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