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Calculated Frequencies for C7H7 (cycloheptatrienyl radical) 2A2 C2v

19 07 18 15 43
InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H INChIKey=WIQYRPSOJMHAHR-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 freq
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
CBS-Q freqR

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 aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF dnf freqR freqR freqR freqR freqR freqR freqR freqR freqR   freq1 freqR freqR     freq1
ROHF   freqR freqR freqR freqR freqR freqR freqR freqR     freqR freqR freqR      
density functional LSDA freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
BLYP         freq                        
B1B95 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
B3LYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1    
B3LYPultrafine         freq               freq freq      
mPW1PW91 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
M06-2X freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1R freq1 freq1 freq1      
PBEPBE freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
PBEPBEultrafine         freq1               freq1 freq1      
PBE1PBE freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
HSEh1PBE freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
TPSSh         freq1   freq1     freq1       freq1      
wB97X-D     freq1   freq1   freq1   freq1     freq1 freq1 freq1 freq1    
B97D3   freq1     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 aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq freq1 freq1 freq freq1 dnf   freq4 freq1 freq1      
MP2=FULL freq1 freq1 freq1 freq1 dnf dnf dnf freq1 freq1 freq1   dnf freq1 freq1      
ROMP2 freq1 dnf freq freq freq dnf freq freq freq freq   dnf freq freq      
MP3         dnf   freq                    
MP3=FULL         freq   freq                    
MP4   dnf     dnf       dnf     dnf dnf dnf      
MP4=FULL   dnf     dnf       dnf       dnf dnf      
B2PLYP freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1   freq3 freq1 freq      
B2PLYP=FULL freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1   freq3 freq1 freq1      
B2PLYP=FULLultrafine         freqR               freqR   freq    
Configuration interaction CID   freq1 freq1 freq1 freq1     freq1                  
CISD   freq1 freq1 freq1 dnf     freq1                  
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 aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq dnf dnf freq freq   freq3 dnf        
QCISD(T)         dnf             dnf dnf dnf      
QCISD(T)=FULL                               dnf  
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1   freq4     dnf    
CCSD         freq             freq3 freq        
CCSD=FULL                               dnf  
CCSD(T)         freq             dnf dnf dnf      
CCSD(T)=FULL         dnf             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 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 freqR freqR freqR freqR freqR freqR     freq1
density functional B3LYP freq1 freq1 freq1 freq1 freq1 freq1     freq1
PBEPBE                 freq
Moller Plesset perturbation MP2 freq1 freq1 freq3 freq1 freq1 dnf     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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