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Calculated Frequencies for CaCl2 (Calcium Chloride) 1Σg D∞h

19 07 18 15 43
InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2 INChIKey=UXVMQQNJUSDDNG-UHFFFAOYSA-L


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 freq2
PM6 freq
composite G2 freq
G3 freq
G3B3 freq2
G4 freq2
CBS-Q freq

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 freq freq freq freq freq freq freq freq freq freq   freq freq freq
density functional LSDA freq   freq freq freq freq freq freq2 freq2 freq2   freq freq2 freq2
BLYP freq freq freq freq freq freq freq freq2 freq2 freq   freq freq2 freq2
B1B95 freq   freq freq freq freq freq freq freq freq   freq freq freq2
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq2 freq2
B3LYPultrafine         freq               freq freq
B3PW91 freq freq freq freq freq freq freq freq freq freq   freq freq freq2
mPW1PW91 freq freq freq freq freq freq freq freq freq freq   freq freq freq2
M06-2X freq freq freq freq freq freq freq freq2 freq2 freq freqR freq freq2 freq2
PBEPBE freq freq freq freq freq freq freq freq2 freq2 freq   freq freq2 freq2
PBEPBEultrafine         freq               freq freq2
PBE1PBE freq   freq freq freq freq freq freq freq freq   freq freq freq2
HSEh1PBE freq freq freq freq freq freq   freq freq freq   freq freq freq2
TPSSh         freq   freq     freq       freq
wB97X-D     freq   freq   freq   freq     freq freq freq2
B97D3   freq     freq   freq   freq   freq freq   freq2
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 freq freq freq freq freq freq freq freq freq freq   freq freq freq
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq
MP3         freq                  
MP3=FULL         freq   freq              
MP4   freq     freq       freq     freq freq freq
MP4=FULL   freq     freq       freq       freq freq
B2PLYP=FULLultrafine         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
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq
QCISD(T)         freq             freq freq freq
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq
CCSD         freq             freq freq freq
CCSD=FULL         freq             freq freq freq
CCSD(T)         freq             freq freq freq
CCSD(T)=FULL         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 freq   freq   freq freq     freq
density functional B3LYP freq   freq   freq freq     freq2
PBEPBE                 freq2
Moller Plesset perturbation MP2 freq   freq   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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