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Calculated Frequencies for C6H5COC6H5 (benzophenone) 1A1 C2v

19 07 18 15 43
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INChIKey=RWCCWEUUXYIKHB-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

Methods with standard basis sets
6-31G* 6-311+G(3df,2p) cc-pVDZ daug-cc-pVTZ
hartree fock HF       dnf
density functional M06-2X   freq2R    
B97D3   freq2   dnf
Moller Plesset perturbation B2PLYP=FULLultrafine freq2R   freq2R  
6-31G* 6-311+G(3df,2p) cc-pVDZ 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                 freq2
density functional B3LYP                 freq2
PBEPBE                 freq2
Moller Plesset perturbation MP2                 freq2
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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