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Calculated Frequencies for CH3 (Methyl radical) 2A1 D3h

19 07 18 15 43
InChI=1S/CH3/h1H3 INChIKey=WCYWZMWISLQXQU-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 2.


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 freqR
PM3 freqR
PM6 freq
composite G3 freq
G3B3 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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freq freqR freqR
ROHF   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 freq    
BLYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freq freqR freqR
B1B95 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freq freqR freqR
B3LYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freq freqR freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
B3PW91 freq1R freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq freq freqR freqR
mPW1PW91 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freq freqR freqR
M06-2X freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
PBEPBE freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freq freqR freqR
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
PBE1PBE freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
HSEh1PBE freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
TPSSh freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq freqR freqR
wB97X-D freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR     freqR freqR
B97D3 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR     freqR 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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freq freqR freqR
MP2=FULL freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq freqR freqR
ROMP2 freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq       freq    
MP3         freq   freq         freq freq freq           freq    
MP3=FULL         freq   freq         freq freq freq           freq    
MP4   freq     freq     freq freq     freq freq freq   freq freq     freq    
MP4=FULL   freq     freq       freq       freq freq   freq freq     freq    
B2PLYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
B2PLYP=FULL freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq freqR freqR
B2PLYP=FULLultrafine freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR       freqR freqR
Configuration interaction CID   freq freq freq freq     freq           freq         freq freq    
CISD     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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ 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    
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq   freq    
QCISD(TQ)         freq   freq           freq   freq freq freq     freq    
QCISD(TQ)=FULL         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    
CCSD         freq freq freq freq         freq freq freq freq freq   freq freq    
CCSD=FULL         freq                 freq freq freq freq     freq    
CCSD(T)         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    
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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ 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 freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freqR
B1B95 freq freq             freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR     freqR
MP2=FULL                 freqR
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
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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