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Calculated Frequencies for HO2 (Hydroperoxy radical) 2A" Cs

19 07 18 15 43
InChI=1S/HO2/c1-2/h1H INChIKey=OUUQCZGPVNCOIJ-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 freq
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freq
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
ROHF   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      
BLYP freq freq freq freq   freq freq freq freq freq   freq freq freq   freq freq   freq      
B1B95 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq      
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq      
B3LYPultrafine   freq     freq freq freq freq       freq freq freq   freq freq          
B3PW91 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq     freq      
mPW1PW91 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq      
M06-2X freq freq   freq freq freq freq freq freq freq freqR freq freq freq   freq freq          
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq      
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq   freq freq          
PBE1PBE freq freq freq freq   freq freq freq freq freq   freq freq freq   freq freq          
HSEh1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq          
TPSSh   freq freq freq freq freq freq freq       freq freq freq   freq freq          
wB97X-D     freq   freq   freq   freq     freq freq freq     freq          
B97D3   freq     freq   freq   freq   freq freq   freq     freq         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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq   freq freq     freq freq freq freq freq freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq   freq freq  
ROMP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq            
MP3         freq   freq         freq freq freq             freq  
MP3=FULL         freq   freq         freq freq freq                
MP4   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     dnf    
B2PLYP freq freq freq freq   freq   freq   freq   freq freq freq   freq freq          
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq          
B2PLYP=FULLultrafine         freq                 freqR     freq          
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   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      
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq     freq  
QCISD(TQ)         freq   freq           freq freq freq freq freq dnf        
QCISD(TQ)=FULL         freq   freq           freq freq freq freq freq dnf        
Coupled Cluster CCD   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  
CCSD(T)         freq freq   freq       freq freq freq freq freq freq freq freq      
CCSD(T)=FULL         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 cc-pCVTZ aug-cc-pCVTZ 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 freq freq freq freq freq     freq
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 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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