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Calculated Frequencies for CH3CHCH3 (Isopropyl radical) 2A C2

19 07 18 15 43
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N


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 freq1
PM6 freq1
composite G2 freqR
G3 freq
G3B3 freq
G3MP2 freqR
G4 freq
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 freqR freq freq freq freq freq freq freq freqR freq freq freqR freq freq freqR freq freqR freqR freq
ROHF   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 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  
B3LYPultrafine   freq     freq 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 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 freq freqR freq freq freq   freq freq    
PBEPBE 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   freq freq    
PBE1PBE freq freq 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 freq    
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B97D3 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq dnf 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 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  
ROMP2 freq freq freq freq freq freq freq freq freq freq dnf freq freq freq   freq      
MP3         freq   freq       dnf freq freq dnf          
MP4   freq     freq       freq   freq freq freq freq   freq dnf    
MP4=FULL   freq     freq       freq   dnf   freq freq   freq dnf    
B2PLYP freq freq freq freq 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 freq    
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR   freq freq    
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq          
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq dnf freq freq dnf   freq dnf    
QCISD(T)         freq     freq     freq freq freq     freq      
QCISD(T)=FULL         freq   freq       freq   freq   dnf freq dnf    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq dnf freq freq dnf   freq dnf    
CCSD         freq         freq dnf freq freq freq dnf freq dnf    
CCSD=FULL         freq         freq freq freq freq freq   freq      
CCSD(T)         freq freq freq freq freq freq freq freq freq   dnf freq dnf    
CCSD(T)=FULL         freq           dnf freq freq   dnf freq dnf 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 freq freq freq freq freq freq     freqR
ROHF                 freq
density functional LSDA                 freq
BLYP                 freq
B1B95 freq               freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
ROMP2                 freq
MP3                 dnf
MP4                 freq
MP4=FULL                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 dnf
CISD                 dnf
Quadratic configuration interaction QCISD                 dnf
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 dnf
CCSD                 dnf
CCSD=FULL                 dnf
CCSD(T)                 freq
CCSD(T)=FULL                 dnf
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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