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Calculated Frequencies for CuCH3 (monomethyl copper) 1A1 C3v

19 07 18 15 43
InChI=1S/CH3.Cu/h1H3; INChIKey=HRNSPWKFRJGQEC-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 PM6 freq
composite G2 freq

Methods with standard basis sets
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
density functional BLYP freq freq freq freq freq freq freq freq freq            
B3LYP freq freq freq freq freq freq freq freq freq            
B3LYPultrafine                           freq  
B3PW91 freq freq freq freq freq freq freq freq freq            
mPW1PW91 freq freq freq freq freq freq freq freq freq            
M06-2X   freq               freqR          
PBEPBE 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 dnf
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            
MP2=FULL freq freq freq freq freq freq freq freq freq            
MP3=FULL       freq   freq                  
MP4 freq     freq                      
B2PLYP                         freq    
B2PLYP=FULLultrafine       freqR               freqR freqR freq  
Configuration interaction CID freq freq freq freq     freq freq              
CISD freq freq freq freq     freq freq              
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              
QCISD(T)       freq freq freq freq freq freq            
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq            
CCSD(T)     freq freq freq freq freq freq freq            
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
density functional B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 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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