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Calculated Frequencies for CH3F (Methyl fluoride) 1A1 C3v

19 07 18 15 43
InChI=1S/CH3F/c1-2/h1H3 INChIKey=NBVXSUQYWXRMNV-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
semi-empirical AM1 freqR
PM3 freqR
PM6 freq
composite G2 dnf
G3 freq
G3B3 freq
G4 freq
CBS-Q freq
molecular mechanics DREIDING 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq freqR freqR freq freq  
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR freqR freqR  
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR freqR freqR  
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR  
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq freqR freqR freqR freqR  
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR freqR freqR  
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
PBEPBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR freqR freqR  
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
TPSSh freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR  
wB97X-D freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR  
B97D3 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freq
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR  
MP3         freq   freq         freq freq freq           freq freq freq freq  
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq     freq freq   freq  
MP4   freq     freq     freq freq     freq freq freq   freq freq   freq freq freq freq dnf  
MP4=FULL   freq     freq       freq       freq freq   freq freq     freq freq freq dnf  
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
B2PLYP=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR  
Configuration interaction CID   freq freq freq freq     freq                       freq freq freq freq  
CISD   freq freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq     freq freq freq dnf  
QCISD(T)         freq     freq       freq freq freq   freq freq     freq freq freq dnf  
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq   freq freq freq dnf  
QCISD(TQ)         freq   freq           freq   dnf freq dnf dnf            
QCISD(TQ)=FULL         freq   dnf           dnf dnf dnf freq dnf dnf            
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq     freq freq freq freq  
CCSD         freq     freq   freq   freq freq freq freq freq freq dnf   freq freq freq freq  
CCSD=FULL         freq         freq   freq freq freq dnf freq freq dnf   freq freq freq freq  
CCSD(T)         freq freq freq freq freq freq   freq freq freq freq freq freq freq   freq freq freq dnf  
CCSD(T)=FULL         freq             freq freq freq freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ

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 freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freqR
B1B95 freq freq             freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR     freqR
MP2=FULL                 freqR
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
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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