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Calculated Frequencies for SiC2 (Silicon dicarbide) 1A1 C2v

19 07 18 15 43
InChI=1S/C2Si/c1-2-3-1 INChIKey=


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 AM1 freq1R
PM3 freq1R
PM6 freq
composite G2 freq1R
G3 freq1R
G3B3 freq
G4 freq
CBS-Q freq1R

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R freq1R
ROHF                                     freq1    
density functional LSDA                                     freqR    
BLYP freq1R freq1R freqR freq1R freqR freqR freq1R freqR freqR freqR freqR freqR freqR freqR   freq1R freqR   freqR freq1R freqR
B1B95 freq1R freqR freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR freqR
B3LYP freq1R freq1R freqR freq1R freqR freqR freq1R freqR freqR freqR freqR freq1R freq1R freqR freqR freq1R freqR freqR freqR freq1R freqR
B3LYPultrafine   freq1R     freqR freqR freq1R freqR   freqR freqR freq1R freq1R freqR   freq1R freqR   freqR freq1R freqR
B3PW91 freq1R freq1 freq freq1 freq freq freq freq freqR freqR freqR freqR freq freq   freq1R freqR   freqR freq1R freqR
mPW1PW91 freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq1R freqR   freqR freq1R freqR
M06-2X freq1R freq1R freqR freq1R freq1R freq1R freq1R freq1R freq1R freqR freqR freq1R freq1R freqR   freq1R freqR   freqR freq1R freqR
PBEPBE freqR freqR freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR freqR
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR   freqR freqR freqR
PBE1PBE freq1R freqR freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq1R freqR   freqR freq1R freqR
HSEh1PBE freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq1R freqR   freqR freq1R freqR
TPSSh freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freq1R freqR
wB97X-D freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freq1R freqR
B97D3 freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freq1R 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freq1R freq1R freqR freqR freq1R freqR freqR freqR freq1R freqR
MP2=FULL freq1R freq1R freqR freq1R freqR freqR freqR freqR freqR freqR freqR freq1R freq1R freqR freqR freq1R freqR freqR freqR freq1R freqR
MP3                                     freq1    
MP3=FULL                                     freq1    
MP4                                     freq    
MP4=FULL                                     freq    
B2PLYP freq1R freq1R freqR freq1R freqR freqR freq1R freqR freqR freqR freqR freq1R freq1R freqR   freq1R freqR   freqR freq1R freqR
B2PLYP=FULL freq1R freq1R freqR freq1R freqR freqR freq1R freqR freqR freqR freqR freq1R freq1R freqR   freq1R freqR   freqR freq1R freqR
B2PLYP=FULLultrafine freq1R freq1R freqR freq1R freqR freqR freq1R freqR freqR freqR freqR freq1R freq1R freqR   freq1R freqR   freqR freq1R freqR
Configuration interaction CID   freq1 freq1 freq1 freq1     freq1     freq1   freq1 freq1         freq1 freq1 freq1
CISD   freq1 freq freq1 freq1     freq1     freq1   freq1 freq1         freq1 freq1 freq1
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq1 freq freq freq1 freq freq freq freq freq1 freq1 freq   freq1 freq   freq freq1 freq
QCISD(T)         freq     freq     freq freq1 freq1 freq   freq1 freq   freq freq1 freq
QCISD(T)=FULL         freq   freq1       freq   freq1 freq freq freq1 freq freq freq freq1 freq
Coupled Cluster CCD   freq1 freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1   freq1 freq1 freq1
CCSD         freq1 freq1 freq1 freq1 freq1 freq freq freq1 freq1 freq freq freq1 freq freq freq freq1 freq
CCSD=FULL         freq         freq freq freq1 freq1 freq freq freq1 freq freq freq freq1 freq
CCSD(T)         freq freq freq1 freq freq freq freq freq1 freq1 freq freq freq1 freq freq freq freq1 freq
CCSD(T)=FULL         freq           freq freq1 freq1 freq freq freq1 freq freq freq freq1 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ daug-cc-pVDZ 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 freq1R freq1R freq1R freq1R freq1R freq1R     freq1R
density functional BLYP                 freqR
B1B95                 freqR
B3LYP freq1R freq1R freq1R freq1R freq1R freq1R     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freq1R freq1R freq1R freqR freq1R freq1R     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freq1R freq1R freq1R freq1R freq1R freq1R     freqR
MP2=FULL                 freqR
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID                 freq1
CISD                 freq1
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq1
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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