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Calculated Frequencies for BrOO (Bromine dioxide) 2A" Cs

19 07 18 15 43
InChI=1S/BrO2/c1-3-2 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 dnf
PM3 freqR
PM6 freq
composite G2 freqR
G3 dnf
G3B3 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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR dnf dnf dnf freqR freqR freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR dnf dnf freq1R
ROHF   freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq freq
density functional BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   dnf freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR 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   freqR freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR dnf   freqR dnf   freqR dnf
PBEPBE freqR freqR freqR 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
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 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 dnf dnf freqR freqR dnf freqR freqR freqR dnf 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 freqR freqR dnf freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR
MP2=FULL freqR freqR dnf freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
ROMP2 freq freq freq freq freq freq freq dnf dnf dnf dnf freq dnf dnf   dnf     dnf dnf
MP3         freq   freq       freq freq freq freq         freq freq
MP3=FULL   dnf dnf freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq
MP4   freq     freq       dnf   freq freq freq dnf   freq freq   freq dnf
MP4=FULL   freq     freq       dnf   freq   freq dnf   freq dnf   freq dnf
B2PLYP freqR freqR freqR freqR freqR freqR dnf freqR freqR freqR freqR dnf freqR dnf   freqR freqR   freqR freqR
B2PLYP=FULL freqR freqR freqR freqR freqR freqR dnf freqR freqR freqR freqR dnf dnf freqR   dnf freqR   freqR freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR dnf freqR freqR freqR freqR dnf dnf freqR   dnf freqR   freqR freqR
Configuration interaction CID   dnf dnf freq freq     freq     freq   freq freq         freq freq
CISD   freq freq dnf 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   dnf freq dnf dnf dnf freq dnf dnf freq   freq dnf dnf   dnf dnf   dnf freq
QCISD(T)         dnf     freq     dnf freq dnf freq   freq dnf   dnf freq
QCISD(T)=FULL         dnf   dnf       dnf   freq dnf dnf dnf dnf dnf freq dnf
Coupled Cluster CCD   freq dnf freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq
CCSD         freq freq freq dnf dnf freq freq freq dnf freq dnf freq dnf dnf freq dnf
CCSD=FULL         freq         freq dnf   dnf dnf freq freq dnf   freq freq
CCSD(T)           dnf dnf freq freq dnf dnf dnf freq freq dnf dnf freq dnf dnf dnf
CCSD(T)=FULL                     freq dnf freq dnf dnf dnf dnf dnf 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 dnf   dnf   dnf freqR dnf   dnf
ROHF             freq   freq
density functional LSDA             freqR    
BLYP             freqR   freqR
B1B95             freqR   freqR
B3LYP freqR   freqR   freqR freqR freqR   freqR
B3LYPultrafine             freqR   freqR
B3PW91             freqR   freqR
mPW1PW91             freqR   freqR
M06-2X             freqR   dnf
PBEPBE             freqR   freqR
PBEPBEultrafine             freqR   freqR
PBE1PBE             freqR   freqR
HSEh1PBE             freqR   freqR
TPSSh             freqR   freqR
wB97X-D freqR   freqR   freqR freqR freqR   freqR
B97D3             freqR   freqR
Moller Plesset perturbation MP2 freqR   freqR   freqR freqR freqR   freqR
MP2=FULL             freqR   freqR
ROMP2             dnf   dnf
MP3             freq   freq
MP3=FULL             freq   freq
MP4             freq   dnf
MP4=FULL             freq   dnf
B2PLYP             dnf   freqR
B2PLYP=FULL             freqR   freqR
B2PLYP=FULLultrafine             freqR   freqR
Configuration interaction CID             freq   freq
CISD             freq   freq
Quadratic configuration interaction QCISD             freq   dnf
QCISD(T)             dnf   dnf
QCISD(T)=FULL             dnf   dnf
Coupled Cluster CCD             freq   freq
CCSD             freq   freq
CCSD=FULL             freq   dnf
CCSD(T)             freq   dnf
CCSD(T)=FULL             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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