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Calculated Frequencies for C3O2 (Carbon suboxide) 1Σg D∞h

19 07 18 15 43
InChI=1S/C3O2/c4-2-1-3-5 INChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N


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 freqR
PM3 freqR
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
G4 freq
molecular mechanics DREIDING 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R   freq2R freq2R
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq   freq     freq    
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR   freq freq2R freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR   freq dnf freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR freq freq2R freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freq2R freqR     freq2R freqR
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freq2R freqR   freq freq2R freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR     freq2R freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR freq2R   freq2R freq2R     freq2R freq2R
PBEPBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR     freq2R freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR     freq2R freqR
TPSSh freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR   freq2R freqR
wB97X-D freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR freq2R freq2R freq2R freq2R     freq2R freq2R
B97D3 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR     freq2R 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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freq2R freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR freqR freq2R freq2R freqR freq freq2R freq2R
MP2=FULL freqR freqR freqR freq2R freqR freqR freqR freqR freqR freqR dnf freq2R freqR freqR   freq2R freqR dnf   freq2R freq2R
MP3         freq   freq       freq2 freq2 freq freq2           freq2  
MP3=FULL   freq freq freq2 freq freq freq freq2 freq2 freq freq2 freq2 freq freq2   freq2 freq     freq2 freq2
MP4   freq     freq       freq   freq freq2 freq freq   freq2 freq2   freq freq2 freq2
MP4=FULL   freq     freq       freq   freq   freq freq   freq2 freq     freq2 freq2
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR   freq2R freqR     freq2R freqR
B2PLYP=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR   freq2R freqR     freq2R freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR   freq2R freqR     freq2R freqR
Configuration interaction CID   freq freq freq2 freq     freq2     freq2   freq freq2           freq2  
CISD   freq freq freq2 freq     freq2     freq2   freq freq2           freq2  
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq2 freq freq freq freq2 freq2 freq freq2 freq2 freq freq2   freq2 freq2     freq2 freq2
QCISD(T)         freq     freq2     freq2 freq2 freq freq2   freq2 freq2     freq2 freq2
QCISD(T)=FULL         freq   freq       freq   freq freq2 freq freq2 freq     freq2 freq2
Coupled Cluster CCD   freq freq freq2 freq freq freq freq2 freq2 freq2 freq2 freq2 freq freq2   freq2 freq2     freq2 freq2
CCSD         freq freq freq freq2 freq2 freq2 freq2 freq2 freq freq2   freq2 freq2 dnf   freq2  
CCSD=FULL         freq         freq freq2 freq2 freq freq2 dnf freq2 freq dnf   freq2  
CCSD(T)         freq freq freq freq2 freq2 freq freq2 freq2 freq freq2 freq2 freq2 freq2 freq2   freq2 freq2
CCSD(T)=FULL         freq           freq freq2 freq freq2 freq freq2 freq freq2   freq2 freq2
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 cc-pV(T+d)Z 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 freqR freqR freqR freqR freqR freqR     freq2R
density functional BLYP                 freqR
B1B95 freq freq             freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR     freqR
MP2=FULL                 freqR
MP3                 freq2
MP3=FULL                 freq
MP4                 dnf
MP4=FULL                 freq
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID                 freq2
CISD                 freq2
Quadratic configuration interaction QCISD                 dnf
QCISD(T)                 freq2
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq2
CCSD                 freq2
CCSD=FULL                 freq
CCSD(T)                 freq2
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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