return to home page 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 CF3COCl (trifluoroacetyl chloride) 1A' Cs

19 07 18 15 43
InChI=1S/C2ClF3O/c3-1(7)2(4,5)6 INChIKey=PNQBEPDZQUOCNY-UHFFFAOYSA-N


Click on an entry for details.
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

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     freq       freq       freq
density functional BLYP     freq                
B3LYP             freq        
M06-2X   freq       freqR          
TPSSh     freq freq         freq    
wB97X-D   freq freq freq freq   freq freq freq freq  
B97D3 freq   freq freq freq freq freq   freq freq freqR
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     freq       freq        
MP3=FULL     freq freq              
B2PLYP                 freq    
B2PLYP=FULLultrafine     freqR         freqR freqR freq  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 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.
Browse
PreviousNext