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Calculated Frequencies for XeF2 (Xenon difluoride) 1ΣG D∞h

19 07 18 15 43
InChI=1S/F2Xe/c1-3-2 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
semi-empirical PM6 freq

Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF freqR freqR freqR
density functional BLYP freqR freqR freqR
B1B95 freqR freqR freqR
B3LYP freqR freqR freqR
B3LYPultrafine   freqR  
B3PW91 freqR freq freq
mPW1PW91 freqR freqR freqR
M06-2X freqR freqR freqR
PBEPBE freqR freqR freqR
PBEPBEultrafine   freqR  
PBE1PBE freqR freqR freqR
HSEh1PBE freqR freqR freqR
TPSSh freqR freqR freqR
wB97X-D freqR freqR freqR
B97D3 dnf freqR freqR
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 dnf freqR freqR
MP2=FULL dnf freqR freqR
MP3=FULL   freq freq
MP4   freq3  
MP4=FULL   freq3  
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 freqR
density functional LSDA             freqR freqR  
BLYP             freqR freqR freqR
B1B95             freqR freqR freqR
B3LYP freqR   freqR   freqR freqR freqR freq freqR
B3LYPultrafine             freqR freqR freqR
B3PW91             freqR freqR freqR
mPW1PW91             freqR freqR freqR
M06-2X             freqR freqR freqR
PBEPBE             freqR freqR freqR
PBEPBEultrafine             freqR freqR freqR
PBE1PBE             freqR freqR freqR
HSEh1PBE             freqR freqR freqR
TPSSh             freqR freqR freqR
wB97X-D freqR   freqR   freqR freqR freqR freq freqR
B97D3             freqR freqR freqR
Moller Plesset perturbation MP2 freqR   freqR   freqR   freqR freq freqR
MP2=FULL             freqR freqR freqR
MP3             freq freq freq
MP3=FULL             freq freq freq
MP4             freq freq freq
MP4=FULL             freq freq freq
B2PLYP             freqR freqR freqR
B2PLYP=FULL             freqR freqR freqR
B2PLYP=FULLultrafine             freqR freqR freqR
Configuration interaction CID             freq freq freq
CISD             freq freq freq
Quadratic configuration interaction QCISD             freq freq freq
QCISD(T)             freq freq freq
QCISD(T)=FULL             freq freq freq
Coupled Cluster CCD             freq freq freq
CCSD             freq freq freq
CCSD=FULL             freq freq freq
CCSD(T)             freq freq freq
CCSD(T)=FULL             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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