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Calculated Frequencies for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene) 1A1 D2d

19 07 18 15 43
InChI=1S/C9H8/c1-2-6-9(5-1)7-3-4-8-9/h1-8H INChIKey=CLZMRBFGNUYTSN-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 G2 freq
G3 freq
G3B3 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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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    
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  
B3LYPultrafine         freq                 freq    
B3PW91 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 freq freq freq freq freq freq freq freqR freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq    
PBEPBEultrafine         freq               freq freq    
PBE1PBE 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    
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 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    
MP3         freq                      
MP3=FULL         freq   freq                  
MP4   dnf     dnf       dnf     dnf dnf dnf    
MP4=FULL   dnf     dnf       dnf       dnf dnf    
B2PLYP=FULLultrafine         freqR               freqR   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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq     freq freq      
QCISD(T)         dnf             dnf dnf      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq   freq    
CCSD         freq             freq freq dnf    
CCSD=FULL         freq             freq        
CCSD(T)         freq             dnf freq dnf    
CCSD(T)=FULL         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 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 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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