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Calculated Frequencies for CH3COCH2 (Acetonyl radical) 2A" Cs

19 07 18 15 43
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-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 AM1 freq
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 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 freq1 freq freq freq1 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    
density functional LSDA freq1 freq freq freq freq freq freq1 freq freq freq   freq1 freq freq   freq freq    
BLYP freq1 freq freq freq freq freq freq freq freq freq   freq1 freq freq   freq freq    
B1B95 freq freq freq freq1 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 freq       freq freq freq   freq freq    
B3PW91 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    
M06-2X freq freq freq freq freq freq freq freq1 freq1 freq freqR freq1 freq freq   freq dnf    
PBEPBE freq1 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    
PBE1PBE 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 freq freq freq freq       freq freq freq   freq freq    
B97D3                     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  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
ROMP2 freq freq freq freq freq freq freq freq freq freq   freq1 freq freq   freq      
MP3         freq   freq         freq freq freq          
MP3=FULL         freq   freq         freq freq freq          
MP4   freq     freq       freq     dnf freq dnf   freq dnf    
MP4=FULL   freq     freq       freq       freq dnf   freq dnf    
B2PLYP 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                      
CISD   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      
QCISD(T)         freq1     freq1       freq1 freq freq   freq1 dnf    
QCISD(T)=FULL         freq   freq1           freq dnf dnf freq1 dnf dnf  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq      
CCSD         freq         freq   freq freq   dnf freq   dnf  
CCSD=FULL         freq         freq   freq freq   dnf freq   dnf  
CCSD(T)         freq freq   freq1       freq1 freq freq1 dnf freq dnf dnf  
CCSD(T)=FULL         freq             freq1 freq   dnf freq dnf dnf  
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 freq1 freq freq1 freq freq1 freq1     freq
density functional B3LYP freq freq freq freq freq1 freq1     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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