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Calculated Frequencies for CH3COCH2CH3 (2-Butanone) 1A' Cs

19 07 18 15 43
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 33, 31, 32


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 freq1

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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq       freq freq1 freq freq   freq freq
density functional BLYP         freq1                        
B1B95                             freq1    
B3LYP                   freq1   freq1     freq1    
B3LYPultrafine                           freq freq1    
M06-2X     freq2   freq1           freq1R            
PBEPBE                     freq            
PBEPBEultrafine         freq                        
PBE1PBE         freq1                        
HSEh1PBE   freq1     freq1   freq1             freq1      
TPSSh         freq1   freq1     freq       freq1      
wB97X-D     freq1   freq1   freq2   freq1     freq2 freq2 freq2 freq2    
B97D3   freq1     freq1   freq1   freq1   freq1 freq1   freq1 freq1   freq1R
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-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq1   freq   freq1 freq freq1 freq1    
MP2=FULL         freq                 freq      
MP3=FULL         freq   freq1                    
B2PLYP         freq                 freq1      
B2PLYP=FULLultrafine         freqR               freqR freqR      
Coupled Cluster CCD         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-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
density functional B3LYP                 freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2                 freq1
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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