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Calculated Frequencies for C4 (Carbon tetramer) 3Σg D∞h

19 07 18 15 43
InChI=1S/C4/c1-2-4-3-1 INChIKey=ZJRINDVWMDPKLP-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
G3MP2 freq
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
ROHF   freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq   freq     freq    
BLYP freq2R freq2R freq2R 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   freqR freqR   freq freqR freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq freqR freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
PBEPBE freq2R freq2R freq2R freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq2R freqR   freq freq2R freqR
PBEPBEultrafine   freq2R     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freq2R freqR     freq2R freqR
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
TPSSh freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR 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 freq2R 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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freq2R freq2R freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR dnf freq freq2R freqR
MP2=FULL freqR freq2R freq2R freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq2R freqR freqR freq freq2R freqR
ROMP2 freq freq2 freq2 freq2 freq freq freq freq freq freq freq freq freq freq   freq       freq freq
MP3         freq   freq       freq freq freq freq           freq2 freq
MP3=FULL   freq2 freq2 freq2 freq freq freq freq freq freq freq freq freq freq   freq2 freq     freq2 freq
MP4 freq freq2     freq       freq freq freq freq2 freq freq   freq2 freq   freq freq2 freq
MP4=FULL   freq2     freq       freq   freq   freq freq   freq2 freq     freq2 freq
B2PLYP freqR freqR freqR freq2R freqR freqR freqR freqR freqR freqR   freqR freqR freqR   freqR freqR     freqR freqR
B2PLYP=FULL freqR freqR freqR freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
B2PLYP=FULLultrafine freqR freqR freqR freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
Configuration interaction CID freq freq2 freq2 freq2 freq     freq freq freq freq   freq freq           freq  
CISD freq freq2 freq2 freq2 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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq4 freq4 freq4 freq freq freq freq freq freq freq freq2 freq freq   freq2 freq   freq freq2 freq
QCISD(T)         freq     freq     freq2 freq2 freq freq   freq4 freq2     freq4 freq2
QCISD(T)=FULL         freq   freq       freq2   freq   freq freq4 freq freq2   freq4 freq
Coupled Cluster CCD freq freq2 freq2 freq2 freq freq freq freq freq freq freq freq freq freq   freq2 freq   freq freq2  
CCSD         freq freq freq freq freq freq freq freq2 freq freq freq freq2 freq dnf   freq2 freq
CCSD=FULL         freq         freq freq freq2 freq freq freq freq2 freq     freq2 freq
CCSD(T)         freq freq freq freq freq freq freq freq2 freq freq freq freq2 freq freq freq freq2 freq
CCSD(T)=FULL         freq           freq freq2 freq freq freq freq2 freq dnf   freq2 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 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     freqR
ROHF                 freq
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 freq2R freqR freqR freqR     freqR
MP2=FULL                 freqR
ROMP2                 freq
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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