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Calculated Frequencies for CH2O2 (Dioxirane) 1A1 C2v

19 07 18 15 43
InChI=1S/CH2O2/c1-2-3-1/h1H2 INChIKey=ASQQEOXYFGEFKQ-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
PM6 freq
composite G4 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 cc-pV(T+d)Z 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
density functional BLYP 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    
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq freq    
B3LYPultrafine         freq                 freq     freq      
B3PW91 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    
M06-2X     freq   freq         freq freqR     freq     freq      
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq     freq freq    
PBEPBEultrafine         freq                              
PBE1PBE         freq                              
HSEh1PBE   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 cc-pV(T+d)Z 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    
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq     freq freq    
MP3         freq                              
MP3=FULL         freq   freq                          
MP4   freq     freq                              
B2PLYP         freq         freq       freq     freq     freq
B2PLYP=FULLultrafine         freqR               freqR freqR     freq   freq  
Configuration interaction CID   freq freq freq freq     freq                        
CISD   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 cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq     freq freq     freq      
QCISD(T)         freq   freq   freq                      
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq     freq              
CCSD         freq   freq   freq freq       freq     freq      
CCSD=FULL         freq         freq       freq     freq      
CCSD(T)         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 cc-pV(T+d)Z 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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