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Calculated Frequencies for C6H4F2 (1,4-difluorobenzene) 1Ag D2h

19 07 18 15 43
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=QUGUFLJIAFISSW-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 freq
PM6 freq
composite G2 freq
G3 freqR
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freqR

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 daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freq freqR freqR freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq   freq     freq  
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq  
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq  
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freq freqR freqR freq freq  
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freq      
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq  
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq  
M06-2X freqR freqR freqR freqR freq 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  
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR      
PBE1PBE freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR      
HSEh1PBE freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR   freqR freqR      
TPSSh freqR freqR freqR freqR freq freqR freq freqR freqR freqR freqR freqR freqR freq   freqR freqR      
wB97X-D 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
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1 freqR freqR   freqR freqR   freq  
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR   freqR freqR   freq  
MP3         freq   freq                          
MP3=FULL         freq   freq                          
MP4   freq     freq       freq                      
B2PLYP freqR freqR freqR freqR freq freqR freq freqR freq freqR freqR freq1R freqR freq   freqR freqR      
B2PLYP=FULL freqR freq freqR freqR freq freqR freq freqR freqR freqR freqR freq1R freqR freqR   freqR        
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR   freqR freqR      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq           freq              
QCISD(T)         freq     freq       freq1 freq freq   freq        
Coupled Cluster CCD   freq freq freq freq freq freq freq         freq              
CCSD                     dnf           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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 freqR freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freqR
B1B95                 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 freq1R freq1R 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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