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Calculated Frequencies for HClO4 (perchloric acid) 1A Cs

19 07 18 15 43
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5) INChIKey=VLTRZXGMWDSKGL-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 PM6 freq1
composite G2 freq
G3 freq
G3B3 freq
G4 freq
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq
density functional LSDA freq1   freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
BLYP freq freq1 freq1 freq1 freq freq freq freq freq freq   freq freq freq     freq freq freq  
B1B95 freq1   freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
B3LYP freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
B3LYPultrafine         freq                     freq        
B3PW91 freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq freq     freq freq freq  
mPW1PW91 freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
M06-2X freq1 freq1 freq freq1 freq freq freq freq freq freq freqR freq freq freq freq freq freq freq freq  
PBEPBE freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
PBE1PBE freq1   freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
HSEh1PBE freq1 freq1 freq freq1 freq freq   freq freq freq   freq freq freq freq freq freq freq freq  
TPSSh         freq   freq     freq       freq            
wB97X-D     freq   freq   freq   freq     freq freq freq   freq        
B97D3   freq1     freq   freq   freq   freq freq   freq   freq       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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
MP2=FULL dnf freq1 freq freq1 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq  
MP3         freq                              
MP3=FULL         freq   freq                          
MP4   dnf     freq       freq         freq     freq   freq  
B2PLYP         freq                              
B2PLYP=FULLultrafine         freqR               freqR freqR   freq        
Configuration interaction CID   freq1 freq freq1 freq     freq                        
CISD   freq1 freq freq1 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq1 freq dnf freq freq freq freq freq freq   freq freq freq freq   freq freq freq  
QCISD(T)         freq   freq   freq     freq freq freq     freq freq freq  
Coupled Cluster CCD   freq1 freq freq1 freq freq freq freq freq freq   freq freq freq       freq    
CCSD         freq               freq freq     freq freq freq  
CCSD(T)         freq   freq   freq     freq freq freq     freq freq freq  
CCSD(T)=FULL         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 freq1 freq freq1 freq freq1 freq1     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq 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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