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

Calculated Frequencies for C3H3 (Propargyl radical) 2B1 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 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
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
ROHF         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
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
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
MP2=FULL   freq     freq freq freq freq freq       freq          
MP3         freq                          
MP3=FULL         freq                          
MP4         freq                          
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freq                          
Configuration interaction CID         freq                          
CISD         freq                          
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq       freq          
Coupled Cluster CCD         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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