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Calculated Frequencies for CaBr2 (Calcium dibromide) 1ΣG D∞h

19 07 18 15 43
InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-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 PM3 freq2R
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
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
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
density functional BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B3LYPultrafine   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
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
M06-2X 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
PBEPBEultrafine   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
HSEh1PBE 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
wB97X-D 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
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
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
MP3         freq   freq       freq freq freq freq
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq
MP4   freq     freq       freq   freq freq freq freq
MP4=FULL   freq     freq       dnf   freq   freq freq
B2PLYP 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
B2PLYP=FULLultrafine 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
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
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq
QCISD(T)         freq     freq     freq freq freq freq
QCISD(T)=FULL         freq   freq       freq   freq freq
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq
CCSD         freq freq freq freq freq freq freq freq freq freq
CCSD=FULL         freq         freq freq freq freq freq
CCSD(T)         freq freq freq freq freq freq freq freq freq freq
CCSD(T)=FULL         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

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
density functional LSDA             freq2R    
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 freqR   freqR
MP2=FULL             freqR   freqR
MP3             freq   freq
MP3=FULL             freq   freq
MP4             freq   freq
MP4=FULL             freq   dnf
B2PLYP             freqR   freqR
B2PLYP=FULL             freqR   freqR
B2PLYP=FULLultrafine             freqR   freqR
Configuration interaction CID             freq   freq
CISD             freq   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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