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Calculated Frequencies for C6H5O (phenoxy radical) 2B1 C2v

19 07 18 15 43
InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H INChIKey=KHUXNRRPPZOJPT-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 G2 freq
G3B3 freq
G4 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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 dnf freq  
density functional LSDA dnf 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      
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  
B3LYPultrafine         freq                     freq  
B3PW91 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      
M06-2X     freq   freq           freqR            
PBEPBE   freq freq freq freq freq freq freq freq freq     freq 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq dnf   freq1 freq freq      
MP2=FULL freq freq freq freq freq dnf freq dnf freq freq     freq freq      
ROMP2 dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf dnf    
MP3         freq                        
MP3=FULL         freq                        
B2PLYP         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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq         freq        
Coupled Cluster CCD   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 aug-cc-pVDZ aug-cc-pVTZ 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
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 dnf freq freq1 freq1 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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