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Calculated Frequencies for H2O3 (Hydrogen trioxide) 1A C2

19 07 18 15 43
InChI=1S/H2O3/c1-3-2/h1-2H INChIKey=JSPLKZUTYZBBKA-UHFFFAOYSA-N


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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
composite G3B3 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 daug-cc-pVTZ
hartree fock HF                                   freq
density functional BLYP         freq                          
B3LYPultrafine         freq               freq freq   freq freq  
M06-2X     freq               freqR              
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq  
PBEPBEultrafine         freq               freq freq   freq freq  
TPSSh         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 daug-cc-pVTZ
Moller Plesset perturbation MP2         freq     freq                    
MP3         freq                          
MP3=FULL         freq   freq                      
B2PLYP=FULLultrafine         freqR               freqR freqR     freq  
Coupled Cluster CCSD=FULL         freq             freq freq freq   freq freq  
CCSD(T)=FULL         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 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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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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