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

Calculated Frequencies for C5H8 (1,2-Butadiene, 3-methyl-) 1A1 C2V


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

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 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
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
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      
MP2=FULL         freq freq freq freq freq         freq      
MP3         freq                        
MP3=FULL         freq   freq                    
B2PLYP         freq                 freq      
B2PLYP=FULLultrafine         freq                        
Configuration interaction CID         freq                        
CISD         freq                        
Quadratic configuration interaction QCISD   freq       freq 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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