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Calculated Frequencies for SbH (Antimony monohydride) 3Σ C∞v

19 07 18 15 43
InChI=1S/Sb.H INChIKey=


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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 2111

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 2346R 1943R 2015R
ROHF   1977 2021
density functional BLYP 2061R 1784R 1829R
B1B95 2151R 1930R 1930R
B3LYP 2146R 1841R 1890R
B3LYPultrafine   1841R  
B3PW91 2151R 1855 1907
mPW1PW91 2170R 1870R 1924R
M06-2X 2251R 1887R 1975R
PBEPBE 2073R 1804R 1855R
PBEPBEultrafine   1804R  
PBE1PBE 2169R 1923R 1923R
HSEh1PBE 2160R 1864R 1918R
TPSSh 2164R 1858R 1912R
wB97X-D 2174R 1873R 1929R
B97D3 2080R 1780R 1832R
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2   1904R 1933R
MP2=FULL   1904R 1932R
ROMP2 2261 1957 1957
B2PLYP   1864R 1917R
B2PLYP=FULL   1864R 1917R
B2PLYP=FULLultrafine   1864R 1917R
Configuration interaction CID   1831 1870
CISD   1778 1858
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   1768 1834
Coupled Cluster CCD   1826 1850
STO-3G 3-21G 3-21G*

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 1954R   1976R   1930R 1972R 2026R   2029R
ROHF             2030   2033
density functional LSDA             1891R    
BLYP             1825R   1826R
B1B95             1932R   1929R
B3LYP 1867R   1877R   1854R 1896R 1896R   1897R
B3LYPultrafine             1896R   1897R
B3PW91             1917R   1918R
mPW1PW91             1934R   1936R
M06-2X             1960R   1961R
PBEPBE             1854R   1854R
PBEPBEultrafine             1854R   1854R
PBE1PBE             1931R   1931R
HSEh1PBE             1925R   1926R
TPSSh             1921R   1921R
wB97X-D 1947R   1965R   1914R 1959R 1978R   1989R
B97D3             1839R   1840R
Moller Plesset perturbation MP2 1906R   1924R   1892R 1926R 2010R   2007R
MP2=FULL             2019R   2029R
ROMP2             2028   2032
MP3             1982    
MP3=FULL             1992    
MP4             1961    
MP4=FULL             1973    
B2PLYP             1946R   1947R
B2PLYP=FULL             1949R   1953R
B2PLYP=FULLultrafine             1949R   1953R
Configuration interaction CID             1988   2016
CISD             1981   2013
Quadratic configuration interaction QCISD             1954   1960
QCISD(T)             1937   1940
QCISD(T)=FULL             1949   1962
Coupled Cluster CCD             1967   1968
CCSD             1955   1961
CCSD=FULL             1967   1981
CCSD(T)             1938   1940
CCSD(T)=FULL             1949   1961
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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