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Calculated Frequencies for C6H5CH3 (toluene) 1A' Cs

19 07 18 15 43
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 INChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 39.


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 freq1
composite G2 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 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
density functional BLYP   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  
B3LYP freq 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 freq   freq  
M06-2X     freq1   freq1                          
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   freq1     freq1   freq1   freq1   freq1 freq1   freq1   freq1    
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   freq freq freq freq     freq freq freq   freq freq freq   freq    
MP2=FULL   freq freq freq freq       freq         freq1        
MP3         freq                          
MP3=FULL         freq   freq                      
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq                            
Coupled Cluster CCD   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 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
density functional B1B95 freq freq              
B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2 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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