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Calculated Frequencies for SO2 (Sulfur dioxide) 1A1 C2v

19 07 18 15 43
InChI=1S/O2S/c1-3-2 INChIKey=RAHZWNYVWXNFOC-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 freq
G3 freq
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq 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     freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freqR freqR     freqR freqR      
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR   freq freqR freqR     freqR freqR   freqR freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR   freq freqR freqR     freqR freqR   freqR freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq freqR freqR     freqR freqR freq freqR freqR
B3LYPultrafine freq freqR freq freq freqR freqR freqR freqR freq freqR freqR freq freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freq freqR freq freq   freqR freqR   freq freqR freqR     freqR freqR   freqR freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR   freq freqR freqR     freqR freqR   freqR freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
PBEPBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR   freq freqR freqR     freqR freqR freq freqR freqR
PBEPBEultrafine freq freqR freq freq freqR freqR freqR freqR freq freqR freqR freq freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
TPSSh freqR freqR freqR freqR freqR 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     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     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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq freqR freqR   freq freqR freqR freq freqR freqR
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freq freqR freqR freq freqR freqR
ROMP2 freq freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq       freq freq     freq     freq freq
MP3 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq     freq freq      
MP3=FULL         freq   freq                           freq freq     freq freq      
MP4 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq     freq freq      
MP4=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq     freq freq      
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR   freqR freqR     freqR freqR     freqR freqR   freqR freqR
B2PLYP=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   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 freqR   freqR freqR   freqR freqR
Configuration interaction CID freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq     freq freq   freq freq
CISD freq freq freq freq freq   freq freq freq freq freq 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq freq     freq freq   freq freq
QCISD(T) freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq     freq freq   freq freq
QCISD(T)=FULL         freq   freq       freq     freq freq freq freq freq freq   freq freq     freq freq   freq freq
QCISD(TQ) freq freq freq freq freq freq 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 freq freq     freq freq   freq freq
CCSD freq freq freq freq freq freq freq freq 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 freq freq freq freq freq   freq   freq freq     freq freq   freq freq
CCSD(T) freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq freq   freq freq
CCSD(T)=FULL freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ 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 LSDA freq freq freq freq freq freq      
BLYP freq freq freq freq freq freq     freqR
B1B95 freq freq freq freq freq freq     freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine freq freq freq freq freq freq     freqR
B3PW91 freq freq freq freq freq freq     freqR
mPW1PW91 freq freq freq freq freq freq     freqR
M06-2X freq freq freq freq freq freq     freqR
PBEPBE freq freq freq freq freq freq     freqR
PBEPBEultrafine freq freq freq freq freq freq     freqR
PBE1PBE freq freq freq freq freq freq     freqR
HSEh1PBE freq freq freq freq freq freq     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 freq freq freq freq freq freq     freqR
ROMP2                 freq
MP3 freq freq freq freq freq freq      
MP4 freq freq freq freq freq freq      
MP4=FULL freq freq freq freq freq freq      
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID freq freq freq freq freq freq     freq
CISD freq freq freq freq freq freq     freq
Quadratic configuration interaction QCISD freq freq freq freq freq freq     freq
QCISD(T) freq freq freq freq freq freq     freq
QCISD(T)=FULL                 freq
QCISD(TQ) freq freq freq freq freq freq      
Coupled Cluster CCD freq freq freq freq freq freq     freq
CCSD freq freq freq freq freq freq     freq
CCSD=FULL freq freq freq freq freq freq     freq
CCSD(T) freq freq freq freq freq freq     freq
CCSD(T)=FULL freq freq 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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