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Calculated Frequencies for OCSe (Carbonyl selenide) 1Σ C∞v

19 07 18 15 43
InChI=1S/COSe/c2-1-3 INChIKey=RQZJHKMUYSXABM-UHFFFAOYSA-N


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 AM1 dnf
PM6 freq
composite G2 freq
G3 freqR
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freqR

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