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Calculated Frequencies for KCN (Potassium cyanide) 1Σ C∞v

19 07 18 15 43
InChI=1S/CN.K/c1-2; INChIKey=YUZRZFQHUCKACF-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 3.


Click on an entry for details.
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 freq
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
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq
ROHF                     freq  
density functional LSDA   freq     freq freq freq freq freq freq freq  
BLYP freq freq freq freq freq freq freq freq freq freq freq freq
B1B95 freq   freq freq freq freq dnf freq freq freq dnf freq
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq
B3LYPultrafine   freq     freq freq freq freq     freq freq
B3PW91 freq freq freq freq freq freq freq freq freq freq freq freq
mPW1PW91 freq freq freq freq freq freq freq freq freq freq freq freq
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq
PBEPBEultrafine   freq     freq freq freq freq     freq freq
PBE1PBE freq   freq freq freq freq freq freq freq freq freq freq
HSEh1PBE freq freq freq freq freq freq freq freq freq freq freq freq
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq
B97D3 freq freq 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
Moller Plesset perturbation MP2 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
ROMP2                     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 freq freq freq freq freq freq freq freq freq freq freq freq
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq freq freq
B2PLYP=FULLultrafine freq 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
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  
QCISD(TQ)         freq   freq       freq  
QCISD(TQ)=FULL         freq   freq       dnf  
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

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      
density functional B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
wB97X-D freq   freq   freq 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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