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Calculated Frequencies for C6H12O6 (Inositol) 1A1G D3d

19 07 18 15 43
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- INChIKey=CDAISMWEOUEBRE-CDRYSYESSA-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
PM3 freq
PM6 freq
composite G2 freq2
G3 freq2
G3B3 freq1
G4 freq2
CBS-Q freq1

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 freq1 freq1 freq1 freq2 freq1 freq2 freq2 freq freq1   freq freq freq2   freq2
density functional LSDA   freq4     freq4 freq4 freq6 freq4 freq4 freq4     freq4 freq6    
BLYP freq freq1 freq1 freq1 freq1 freq freq4 freq4 freq freq1   freq1 freq freq4    
B1B95 freq freq1 freq1 freq1 freq4 freq4 freq4 freq4 freq1 freq4   freq4 freq freq4    
B3LYP freq freq1 freq1 freq1 freq2 freq freq4 freq4 freq freq2   freq1 freq freq4    
B3LYPultrafine   freq1     freq1 freq freq2 freq2       freq freq freq2    
B3PW91 freq freq1 freq1 freq1 freq2 freq freq4 freq4 freq freq4   freq1 freq freq4    
mPW1PW91 freq freq1 freq1 freq1 freq4 freq1 freq4 freq4 freq freq4   freq1 freq freq4    
M06-2X freq1 freq freq freq3 freq1 freq freq4 freq4 freq freq1 freq4R freq freq freq4    
PBEPBE freq freq1 freq1 freq1 freq2 freq freq4 freq4 freq freq4   freq2 freq freq4    
PBEPBEultrafine   freq1     freq1 freq freq2 freq1       freq freq freq4    
PBE1PBE freq freq1 freq1 freq1 freq4 freq4 freq4 freq4 freq freq4   freq2 freq freq4    
HSEh1PBE freq freq1 freq1 freq1 freq4 freq2 freq4 freq4 freq freq4   freq1 freq freq4    
TPSSh   freq1 freq1 freq1 freq2 freq freq4 freq4       freq1 freq freq4    
wB97X-D     freq1   freq1   freq2   freq     freq freq2 freq2 freq4  
B97D3   freq1     freq1   freq4   freq   freq4 freq2   freq4 freq4 freq4R
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 freq1 freq1 freq1 freq4 freq1 freq4 freq4 freq freq4   freq freq freq4    
MP2=FULL freq freq1 freq1 freq1 freq4 freq1 freq4 freq4 freq freq3   freq freq freq4    
B2PLYP freq freq1 freq1 freq1 freq2 freq freq4 freq4 freq freq2   freq1 freq freq4    
B2PLYP=FULL freq freq1 freq1 freq1 freq2 freq freq4 freq4 freq freq2   freq1 freq freq4    
B2PLYP=FULLultrafine         freq1R               freqR freq4R    
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   freq1 freq1 freq1 freq3 freq1 freq4 freq4 freq     freq        
Coupled Cluster CCD   freq1 freq1 freq1 freq4 freq1 freq4 freq4 freq       freq 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 freq3 freq2 freq6 freq4 freq3 freq3     freq2
density functional B3LYP freq1 freq1 freq6 freq4 freq1 freq1     freq4
PBEPBE                 freq4
Moller Plesset perturbation MP2 freq1 freq4 freq6 freq6 freq6 freq6      
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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