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Calculated Frequencies for CaOH (Calcium monohydroxide) 2Σ+ C∞v

19 07 18 15 43
InChI=1S/Ca.H2O/h;1H2/q+1;/p-1 INChIKey=KIZFHUJKFSNWKO-UHFFFAOYSA-M


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 freq2
composite G2 freq
G4 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    
density functional BLYP freq2 freq freq freq freq freq freq freq freq freq        
B3LYP     freq freq freq freq freq freq freq freq   freq    
B3PW91 freq2 freq freq freq freq freq freq freq freq freq        
mPW1PW91 freq2 freq freq freq freq freq freq freq freq freq        
M06-2X     freq   freq           freqR      
PBEPBE freq2 freq freq freq freq freq freq freq freq freq        
PBE1PBE         freq                  
HSEh1PBE   freq     freq   freq             freq
TPSSh         freq   freq     freq       freq
wB97X-D     freq   freq   freq   freq     freq freq freq
B97D3         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
Moller Plesset perturbation MP2 freq2 freq freq freq freq freq freq freq freq freq   freq    
MP2=FULL freq2 freq freq freq freq freq freq freq freq freq        
MP3=FULL         freq   freq              
MP4 freq2 freq     freq       freq freq        
B2PLYP         freq                 freq
B2PLYP=FULLultrafine         freqR               freqR freqR
Configuration interaction CID   freq     freq       freq freq        
CISD   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        
QCISD(T)   freq freq freq freq   freq freq freq          
Coupled Cluster CCD freq2 freq   freq freq freq freq freq freq freq        
CCSD   freq freq freq freq   freq freq freq freq        
CCSD(T)     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

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     freq
PBEPBE                 freq
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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