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Calculated Frequencies for HCCF (Fluoroacetylene) 1Σ C∞v

19 07 18 15 43
InChI=1S/C2HF/c1-2-3/h1H INChIKey=IAWCIZWLKMTPLL-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
PM6 freq
composite G2 freqR
G3 freq1
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq 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 freq     freq freq   freq     freq freqR freqR freqR    
BLYP freq1 freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq freq1 freq1 freq2 freq1 freq1
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR dnf dnf 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 freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR freqR
B3PW91 freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq freq1 freq1 freq2 freq1 freq1
mPW1PW91 freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq freq1 freq1 freq2 freq1 freq1
M06-2X freqR 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 freqR
PBEPBEultrafine   freqR     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 freqR
HSEh1PBE freqR 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 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 freqR
B97D3 freqR 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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1
MP2=FULL freq1 freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1
MP3         freq   freq                         freq freq freq    
MP3=FULL         freq   freq                         freq freq freq    
MP4 freq freq1     freq       freq freq       freq         freq dnf freq1 freq1    
MP4=FULL                                       freq1 freq1 freq1    
B2PLYP freqR 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 freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR freqR freqR freqR
Configuration interaction CID freq1 freq1 freq1 freq1 freq1     freq1 freq2 freq1 freq1   freq freq           freq1 freq freq3 freq2 freq
CISD freq2 freq2 freq2 freq freq1     freq1 freq freq1 freq   freq freq1           freq freq1 freq1 freq3 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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq freq freq freq freq
QCISD(T)         freq     freq1     freq1 freq1 freq1 freq1   freq1 freq1     freq1 freq1 freq1 freq1 freq1
QCISD(T)=FULL         freq   freq       freq   freq freq freq freq freq freq   freq freq freq freq freq
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq freq freq freq freq
CCSD         freq1 freq2 freq2 freq1 freq2 freq1 freq1 freq2 freq1 freq2 freq2 freq2 freq2     freq2 freq2 freq1 freq2 freq2
CCSD=FULL         freq         freq freq freq freq freq freq freq freq     freq freq freq freq freq
CCSD(T)         freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1
CCSD(T)=FULL         freq           freq freq 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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ 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 BLYP                 freq1
B1B95 freq               freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freq1
mPW1PW91                 freq1
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 freq1 freq1 freq1 freq1 freq1 freq1     freq1
MP2=FULL                 freq1
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID                 freq1
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq1
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq
CCSD                 freq1
CCSD=FULL                 freq
CCSD(T)                 freq1
CCSD(T)=FULL                 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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