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Calculated Frequencies for C3H3 (Propargyl radical) 2B1 C2v

19 07 18 15 43
InChI=1S/C3H3/c1-3-2/h1H,2H2 INChIKey=DITHIFQMPPCBCU-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
An R subscript indicates raman activity data is available.
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 G3 freq
G3MP2 freq
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 daug-cc-pVTZ
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  
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   freq           freqR                
PBEPBE freq freq     freq freq freq freq freq freq freq   freq freq       freq  
PBEPBEultrafine         freq                            
PBE1PBE         freq                            
HSEh1PBE   freq     freq   freq             freq          
TPSSh         freq   freq     freq       freq          
wB97X-D     freq   freq   freq   freq     freq freq freq     freq    
B97D3   freq     freq   freq   freq   freq freq   freq     freq   freqR
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq freq freq   freq freq freq   freq   freq  
MP2=FULL freq1 freq     freq freq freq freq freq       freq            
MP3         freq   freq                        
MP3=FULL         freq                            
MP4         freq                            
B2PLYP         freq   freq             freq          
B2PLYP=FULL   freq     freq   freq                        
B2PLYP=FULLultrafine         freqR               freqR freqR     freq    
Configuration interaction CID         freq                            
CISD         freq                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq       freq            
Coupled Cluster CCD         freq                            
CCSD         freq                            
CCSD(T)         freq freq                          
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF freq freq freq freq freq freq     freq
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq 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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