|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies
|
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 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.