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Calculated Frequencies for KOH (Potassium hydroxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/K.H2O/h;1H2/q+1;/p-1 INChIKey=KWYUFKZDYYNOTN-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 PM3 freq2
PM6 freq
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-pVTZ
hartree fock HF freq2 freq freq freq freq freq freq freq freq freq freq freq  
density functional LSDA dnf freq freq freq freq freq freq freq freq freq freq freq  
BLYP   freq2 freq freq2 freq2 freq2 freq freq freq freq freq freq2  
B1B95 freq2   freq freq freq freq freq freq freq freq freq freq  
B3LYP freq2 freq freq freq freq freq freq freq freq freq freq freq dnf
B3LYPultrafine   freq     freq freq freq freq   freq freq freq  
B3PW91 freq2 freq freq freq freq freq freq freq freq freq freq freq  
mPW1PW91 freq2 freq freq freq freq freq freq freq freq freq freq freq  
M06-2X freq2 freq freq freq freq freq freq freq freq freq freqR freq  
PBEPBE dnf freq2 freq freq freq freq freq freq freq freq freq freq  
PBEPBEultrafine   freq2     freq freq freq freq   freq freq freq  
PBE1PBE freq2   freq freq freq freq freq freq freq freq freq freq  
HSEh1PBE freq2 freq freq freq freq freq freq freq freq freq freq freq  
TPSSh freq2 freq freq freq freq freq freq freq freq freq freq freq  
wB97X-D freq2 freq freq freq freq freq freq freq freq freq freq freq  
B97D3 dnf freq2 freq freq 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-pVTZ
Moller Plesset perturbation MP2 freq2 freq freq freq freq freq freq freq freq freq freq freq  
MP2=FULL freq2 freq freq freq freq freq freq freq freq freq freq freq  
MP3         freq   freq       freq freq  
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq  
MP4   freq     freq       freq   freq freq  
MP4=FULL   freq     freq       freq   freq    
B2PLYP freq2 freq freq freq freq freq freq freq freq freq freq freq  
B2PLYP=FULL freq2 freq freq freq freq freq freq freq freq freq freq freq  
B2PLYP=FULLultrafine freq2 freq freq freq freq freq freq freq freq freq freq freq  
Configuration interaction CID   freq freq freq freq     freq     freq    
CISD   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-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq  
QCISD(T)         freq     freq     freq freq  
QCISD(T)=FULL         freq   freq       freq    
Coupled Cluster CCD   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 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-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 LSDA                 freq
BLYP                 freq
B1B95                 freq
B3LYP freq   freq   freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq   freq   freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq   freq   freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq
CCSD(T)=FULL                 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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