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Calculated Frequencies for CH3CH2O (Ethoxy radical) 2A' Cs

19 07 18 15 43
InChI=1S/C2H5O/c1-2-3/h2H2,1H3 INChIKey=VOLGAXAGEUPBDM-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 18.


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
composite G2 freq
G3 freq
G3B3 freq1
G4 freq1
CBS-Q 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 daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq1     freq1 freq1 freq1 freq1 freq1 freq1 freq1
ROHF   freq freq freq freq freq freq freq freq       freq1 freq1 freq1 freq1 freq1 freq1  
density functional LSDA dnf freq1 freq1 freq freq freq freq freq freq freq     freq freq   freq freq    
BLYP freq freq1 freq1 freq freq1 freq1 freq freq freq freq1     freq1 freq          
B1B95 freq freq1 freq1 freq freq1 freq1 freq freq freq freq1     freq1 freq1   freq freq    
B3LYP freq freq1 freq1 freq freq1 freq1 freq freq freq freq1     freq1 freq freq freq freq freq  
B3LYPultrafine         freq1                       freq    
B3PW91 freq freq1 freq1 freq freq1 freq1 freq freq freq freq1     freq1 freq          
mPW1PW91 freq freq1 freq1 freq freq1 freq1 freq freq freq freq1     freq1 freq   freq freq    
M06-2X freq freq1 freq1 freq freq freq freq freq freq freq freq1R   freq freq   freq freq    
PBEPBE freq freq1 freq1 freq freq1 freq freq freq freq freq freq   freq freq   freq freq    
HSEh1PBE freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1   freq1 freq1    
TPSSh         freq1   freq1     freq1       freq1          
wB97X-D     freq   freq   freq   freq     freq freq freq     freq    
B97D3   freq1     freq1   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 daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq1 freq1 freq freq1 freq1   freq1 freq1 freq1     freq1 freq1 freq1 freq1 freq1 freq1  
MP2=FULL freq freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1 freq1 freq1 freq1 freq1  
ROMP2 freq freq1 freq1 freq freq1 freq1 freq1 freq1 freq1       freq1 freq1   freq1      
MP3         freq1                            
MP3=FULL         freq1   freq1                        
MP4   freq1     freq1       freq1         freq1          
B2PLYP                   dnf       dnf   dnf dnf    
B2PLYP=FULLultrafine         freq1R               freq1R freq1R     freq1    
Configuration interaction CID   freq1 freq1 freq freq1     freq                      
CISD   freq1 freq1 freq freq1     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-pVTZ
Quadratic configuration interaction QCISD   freq1   freq freq1 freq freq1 freq1 freq freq1     freq1       dnf    
QCISD(T)         freq1               freq            
Coupled Cluster CCD   freq1 freq1 freq freq1 freq1 freq1 freq freq1 freq1     freq1 freq1   freq1 dnf    
CCSD         freq1               freq1 freq1          
CCSD(T)         freq1               freq1 freq1          
CCSD(T)=FULL         freq1               freq1 freq1     dnf    
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-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 freq1 freq1 freq freq1 freq freq     freq1
density functional B3LYP freq1 freq1 freq1 freq1 freq1 freq1     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq1 freq1     freq1
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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