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Calculated Frequencies for CF3COF (trifluoroacetyl fluoride) 1A' Cs

19 07 18 15 43
InChI=1S/C2F4O/c3-1(7)2(4,5)6 INChIKey=DCEPGADSNJKOJK-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 AM1 freq1
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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 daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq     freq
density functional LSDA   freq     freq freq freq freq freq freq     freq freq      
BLYP freq freq 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      
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq      
B3LYPultrafine   freq     freq freq freq freq       freq freq freq      
B3PW91 freq freq 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      
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq      
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq      
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq      
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq      
HSEh1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq      
TPSSh   freq freq freq freq freq freq freq   freq   freq freq freq      
wB97X-D freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq  
B97D3   freq     freq   freq   freq   freq freq   freq   freq freqR
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq      
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq      
MP3         freq   freq         freq freq freq      
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq freq freq      
MP4   freq     freq       freq     freq freq freq      
MP4=FULL   freq     freq       freq       freq freq      
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq      
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq      
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq   freq freqR freqR   freq  
Configuration interaction CID   freq freq freq freq     freq                  
CISD   freq 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq      
QCISD(T)         freq     freq       freq freq freq      
QCISD(T)=FULL         freq   freq           freq        
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq      
CCSD         freq         freq   freq freq        
CCSD=FULL         freq         freq   freq freq freq   dnf  
CCSD(T)         freq freq   freq       freq freq freq      
CCSD(T)=FULL         freq             freq freq     dnf  
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 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 freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq 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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