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Calculated Frequencies for C3H5 (Allyl radical) 2A2 C2v

19 07 18 15 43
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N


Click on an entry for details.
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 AM1 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freq
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF freq 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 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   freq freq    
BLYP freq freq 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   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 freq freq   freq freq freq freq freq freq freq   freq freq    
B3PW91 freq freq 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   freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
PBEPBEultrafine freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
PBE1PBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
HSEh1PBE freq freq freq freq freq freq   freq freq freq freq freq freq freq   freq freq    
TPSSh         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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq 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 freq freq freq freq freq freq freq freq freq freq  
MP3 freq freq freq freq dnf freq freq freq freq freq freq freq freq freq   freq freq    
MP3=FULL         freq   freq                        
MP4 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
MP4=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
B2PLYP=FULLultrafine         freqR               freqR freqR     freq    
Configuration interaction CID freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
CISD freq freq freq freq freq   freq freq freq freq freq freq freq freq   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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
QCISD(T) freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
QCISD(TQ) freq freq freq freq freq freq freq freq freq freq     freq     freq      
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
CCSD freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
CCSD=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq    
CCSD(T) freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq    
CCSD(T)=FULL freq freq freq freq freq freq freq   freq freq freq freq freq freq   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 aug-cc-pVQZ 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
ROHF freq freq freq freq freq freq      
density functional LSDA freq freq freq freq freq freq      
BLYP freq freq freq freq freq freq      
B1B95 freq   freq freq freq freq      
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine freq freq freq freq freq freq      
B3PW91 freq freq freq freq freq freq      
mPW1PW91 freq freq freq freq freq freq      
M06-2X freq freq freq freq freq freq      
PBEPBE freq freq freq freq freq freq     freq
PBEPBEultrafine freq freq freq freq freq freq      
PBE1PBE freq freq freq freq freq freq      
HSEh1PBE freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL freq freq freq freq freq freq      
MP3 freq freq freq freq freq freq      
MP4 freq freq freq freq freq freq      
MP4=FULL freq freq freq freq freq freq      
B2PLYP freq freq freq freq freq freq      
Configuration interaction CID freq freq freq freq freq freq      
CISD freq freq freq freq freq freq      
Quadratic configuration interaction QCISD freq freq freq freq freq freq      
QCISD(T) freq freq freq freq freq freq      
QCISD(TQ) freq freq freq freq freq freq      
Coupled Cluster CCD freq freq freq freq freq freq      
CCSD freq freq freq freq freq freq      
CCSD=FULL freq freq freq freq freq freq      
CCSD(T) freq freq freq freq freq freq      
CCSD(T)=FULL 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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