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Calculated Frequencies for CuCN (Copper cyanide) 1Σ C∞v

19 07 18 15 43
InChI=1S/CN.Cu/c1-2; INChIKey=DULSAGLWMRMKCQ-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 3.


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
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                     freq
density functional BLYP     freq2                
M06-2X   freq       freqR          
wB97X-D   freq freq2 freq freq   freq freq freq freq  
B97D3 freq   freq2 freq freq freq freq   freq freq freqR
Moller Plesset perturbation B2PLYP=FULLultrafine     freq2R         freqR freqR freq  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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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