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

Calculated Frequencies for CH3CH2OH (Ethanol) 1A' CS

Calculated internal rotation data available. Internal rotation corresponds to modes 20, 21


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 PM3 freq
PM6 freq
composite G4 freq
CBS-Q freq
molecular mechanics DREIDING 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 Sadlej_pVTZ
hartree fock HF freq 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   freq  
B1B95 freq freq 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 freq freq
B3LYPultrafine         freq   freq             freq     freq    
B3PW91 freq 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   freq  
M06-2X         freq                            
PBEPBE freq freq freq freq 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 freq
MP2=FULL   freq     freq freq freq freq freq       freq freq          
MP3         freq   freq                        
MP3=FULL         freq   freq                        
MP4   freq     freq                 freq       freq  
B2PLYP         freq                 freq          
B2PLYP=FULLultrafine         freq                            
Configuration interaction CID         freq                            
CISD         freq                            
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq       freq            
QCISD(T)         freq                            
Coupled Cluster CCD   freq freq freq freq freq freq freq         freq            
CCSD         freq                            
CCSD(T)         freq 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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