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Calculated Frequencies for DS (Mercapto-d) 2Π C∞v

19 07 18 15 43
InChI=1S/HS/h1H/i1D INChIKey=PXQLVRUNWNTZOS-MICDWDOJSA-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 1951
molecular mechanics DREIDING 2087

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1855 2066 1903 2082 2067 2066 2018   2041 2031 2040 2038   2036   2035
ROHF 2066 2066   2082 2067 2066 2018       2037 2035        
density functional BLYP 1684 1851 1714   1855 1854 1805       1838 1853        
B3LYP 1749 1918 1782 1918 1921 1921 1872 1921   1901 1904 1913   1906    
B3LYPultrafine                             1911  
B3PW91 1762 1936 1804 1942 1943 1942 1892       1928 1930        
mPW1PW91 1782     1961 1961 1960 1908       1943 1944        
M06-2X   2800   1989       1977 1950R              
PBEPBE                 483              
PBE1PBE       1962                        
HSEh1PBE 1784     1963   1962           1947        
B97D3 2392               2639 1877           1891R
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1766 1989 1807   2022 2020       1991 1989   1989 1970 1982  
MP2=FULL 1764       2028 2026 1923       1995          
MP3=FULL       1960   2005                    
MP4 1699     1933     1856         1943        
B2PLYP               1957             1943  
B2PLYP=FULLultrafine       1956R             1941R 1942R     1945  
Configuration interaction CID       1954     1882         1969        
CISD 1675     1945               1964        
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1665 1711     1973 1971 1852 1958     1943          
QCISD(T)       1916 1966 1959 1838       1934 1929        
Coupled Cluster CCD 1688     1936 1980 1978 1862       1953 1950        
CCSD         1972 1971 1855       1945       1943  
CCSD=FULL                             1955  
CCSD(T)         1965 1959 1838       1934 1930        
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ 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 1904 2067 1906 2037 1894 1881      
density functional B3LYP 1765 1899 1763 1879 1766 1766      
Moller Plesset perturbation MP2 1807 1976 1806 1942 1813 1795      
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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