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Calculated Frequencies for XeF4 (Xenon tetrafluoride) 1A1G D4h

19 07 18 15 43
InChI=1S/F4Xe/c1-5(2,3)4 INChIKey=


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

Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF freq2R freqR freqR
ROHF   freq freq
density functional BLYP dnf freqR freqR
B1B95 freq2R freqR freqR
B3LYP freq2R freqR freqR
B3LYPultrafine   freqR  
B3PW91 freq2R freq freq
mPW1PW91 freq2R freqR freqR
M06-2X freq2R freqR freqR
PBEPBE freqR freqR freqR
PBEPBEultrafine   freqR  
PBE1PBE freq2R freqR freqR
HSEh1PBE freq2R freqR freqR
TPSSh freq2R freqR freqR
wB97X-D freq2R freqR freqR
B97D3 dnf freqR freqR
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 dnf freqR freqR
MP2=FULL dnf freqR freqR
ROMP2 dnf freq freq
MP3=FULL   freq freq
MP4   freq7  
MP4=FULL   freq7  
B2PLYP dnf freqR freqR
B2PLYP=FULL dnf freqR freqR
B2PLYP=FULLultrafine dnf freqR freqR
Configuration interaction CID   freq freq
CISD   freq freq
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   freq freq
Coupled Cluster CCD   freq freq
STO-3G 3-21G 3-21G*

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
ROHF                 freq
density functional LSDA             freqR    
BLYP             freqR   freqR
B1B95             freqR   freqR
B3LYP freqR   freqR   freqR freqR freqR   freqR
B3LYPultrafine             freqR   freqR
B3PW91             freqR   freqR
mPW1PW91             freqR   freqR
M06-2X             freqR   freqR
PBEPBE             freqR   freqR
PBEPBEultrafine             freqR   freqR
PBE1PBE             freqR   freqR
HSEh1PBE             freqR   freqR
TPSSh             freqR   freqR
wB97X-D freqR   freqR   freqR freqR freqR   freqR
B97D3             freqR   freqR
Moller Plesset perturbation MP2 freqR   freqR   freqR freqR freq   freqR
MP2=FULL             freqR   freqR
ROMP2                 freq
MP3             freq   freq
MP3=FULL             freq   freq
MP4             freq   freq
MP4=FULL             freq   freq
B2PLYP             freqR   freqR
B2PLYP=FULL             freqR   freqR
B2PLYP=FULLultrafine             freqR   freqR
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD             freq   freq
QCISD(T)             freq   freq
QCISD(T)=FULL             freq   freq
Coupled Cluster CCD             freq   freq
CCSD             freq   freq
CCSD=FULL             freq   freq
CCSD(T)             freq   freq
CCSD(T)=FULL             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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