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Calculated Frequencies for TiN (Titanium mononitride) 2Σ C∞v

19 07 18 15 43
InChI=1S/N.Ti INChIKey=NRTOMJZYCJJWKI-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
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 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                       494
density functional BLYP     1133                  
M06-2X   977         dnf          
TPSSh           1182            
wB97X-D   1279 1254 1210 1224     1185 1210 1192 1190  
B97D3 630i1   1167 1061 1112   1058 1066   1054 1052 1051R
3-21G 3-21G* 6-31G* 6-31+G** 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     3430                  
B2PLYP     2168                  
B2PLYP=FULLultrafine     1594R           1769R 1670R 1673  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
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                 495
density functional B3LYP                 1145
PBEPBE                 1084
Moller Plesset perturbation MP2                 792
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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