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Calculated Frequencies for C6H7N (2-Methylpyridine) 1A' Cs

19 07 18 15 43
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3 INChIKey=BSKHPKMHTQYZBB-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 freq1
composite G4 freq

Methods with standard basis sets
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
hartree fock HF                 freq       freq
density functional BLYP     freq                    
B3LYP                 freq        
M06-2X   freq1 freq1         freqR          
PBE1PBE     freq                    
HSEh1PBE freq1   freq freq             freq    
TPSSh     freq freq     freq       freq    
wB97X-D   freq1 freq1 freq1   freq1     freq1 freq1 freq1 freq1  
B97D3 freq1   freq1 freq   freq   freq freq   freq freq dnf
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     freq   freq       freq2        
B2PLYP     freq                    
B2PLYP=FULLultrafine     freqR             freqR freqR    
3-21G 3-21G* 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-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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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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