return to home page

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

Calculated Frequencies for C5H5NO (2(3H)-Pyridinone) 1A CS


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 PM6 freq
composite G4 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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   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                    
B1B95 freq freq freq freq   freq freq freq freq freq     freq freq freq   freq
B3LYP   freq     freq   freq     freq   freq          
B3LYPultrafine                               freq  
M06-2X         freq                        
PBE1PBE         freq                        
HSEh1PBE         freq                        
TPSSh         freq   freq             freq      
Moller Plesset perturbation MP2   freq     freq   freq         freq          
MP3=FULL         freq   freq                    
B2PLYP         freq                 freq      
B2PLYP=FULLultrafine         freq                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 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.
Browse
PreviousNext