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Calculated Frequencies for SeS (Selenium monosulfide) 3Σ C∞v

19 07 18 15 43
InChI=1S/SSe/c1-2 INChIKey=VIDTVPHHDGRGAF-UHFFFAOYSA-N


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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
semi-empirical PM6 294
composite G3B3 534
G4 545

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G 3-21G* 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     625           617       629
density functional BLYP     504                    
B3LYP                 533        
B3LYPultrafine                       543  
M06-2X   602 582         592R          
PBE1PBE     571                    
HSEh1PBE 470   567 569             575    
TPSSh     551 553     586       558    
wB97X-D   589 578 580   572     571 580 583 582  
B97D3 435   514 516   504   523 505   521 521 521R
3-21G 3-21G* 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     537   524       528        
MP3=FULL     560 562                  
B2PLYP     535               544    
B2PLYP=FULLultrafine     536R             536R 545R 544  
3-21G 3-21G* 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

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                 631
density functional B3LYP                 548
PBEPBE                 537
Moller Plesset perturbation MP2                 556
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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