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Calculated Frequencies for SiH (Silylidyne) 2Π C∞v

19 07 18 15 43
InChI=1S/HSi/h1H INChIKey=QHGSGZLLHBKSAH-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 AM1 2237R
PM3 1909R
PM6 1981
composite G2 2183R
G3 2183R
G3B3 2016
G3MP2 2181
G4 2012
CBS-Q 2183R
molecular mechanics DREIDING 2913

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2661R 2029R 2207R 2013R 2183R 2165R 2167R 2141R 2142R 2141R 2129R 2125R 2112R 2121R 2128R 2103R 2122R 2128R 2123 2111 2122R 2123R 2102R 2121R
ROHF   2030 2207 2014 2184 2166 2187 2141 2143   2129 2126 2112 2121 2128 2103 2123 2128     2122 2123 2102 2121
density functional LSDA 2394 1853 2001 1842 1968 1965 1967 1953 1965 1974   1960 1950 1966   1952 1968       1958R 1959R    
BLYP 2316R 1849R 1980R 1826R 1938R 1937R 1939R 1921R 1937R 1943R 1944R 1932R 1917R 1937R   1920R 1939R       1936R 1937R 1920R 1938R
B1B95 2450R 2072R 2072R 1919R 2042R 2042R 2038R 2017R 2028R 2032R 2029R 2022R 2010R 2024R   2005R 2025R       2022R 2023R 2004R 2024R
B3LYP 2409R 1913R 2052R 1891R 2016R 2009R 2014R 1993R 2005R 2012R 2011R 1998R 1984R 2002R 2013R 1985R 2003R 2013R 2008 1992 2004R 2005R 1984R 2002R
B3LYPultrafine   1913R     2016R 2009R 2014R 1993R   2012R 2011R 1998R 1984R 2002R   1985R 2003R       2004R 2005R 1984R 2002R
B3PW91 2427R 1917 2055 1904 2029 2023 2025 2003 2017R 2021R 2017R 2008R 1999 2012   1996R 2014R       2011R 2012R 1995R 2012R
mPW1PW91 2452R 1932R 2073R 1920R 2047R 2040R 2043R 2022R 2032R 2037R 2032R 2026R 2018R 2027R   2014R 2028R       2025R 2026R 2013R 2026R
M06-2X 2496R 1933R 2175R 1918R 2089R 2086R 2089R 2072R 2085R 2083R 2098R 2077R 2043R 2092R   2047R 2095R       2095R 2097R 2046R 2094R
PBEPBE 2348R 1858R 1988R 1844R 1957R 1954R 1957R 1934R 1949R 1957R 1953R 1945R 1937R 1947R   1936R 1949R   1957   1946R 1946R 1936R 1947R
PBEPBEultrafine   1858R     1957R 1954R 1957R 1934R   1957R 1953R 1945R 1937R 1947R   1936R 1949R       1946R 1946R 1936R 1947R
PBE1PBE 2454R 2068R 2068R 1916R 2042R 2042R 2038R 2016R 2027R 2032R 2026R 2020R 2013R 2021R   2009R 2022R       2019R 2020R 2009R 2021R
HSEh1PBE 2448R 1918R 2063R 1909R 2035R 2029R 2031R 2008R 2021R 2026R 2021R 2014R 2003R 2016R   2000R 2018R       2015R 2016R 1999R 2016R
TPSSh 2436R 1928R 2070R 1923R 2051R 2044R 2047R 2022R 2035R 2041R 2034R 2030R 2022R 2030R 2033R 2017R 2032R 2034R     2028R 2029R 2016R 2029R
wB97X-D 2509R 1894R 2108R 1923R 2065R 2056R 2061R 2056R 2058R 2066R 2077R 2054R 2013R 2060R 2073R 2018R 2063R 2073R     2070R 2071R 2018R 2061R
B97D3 2319R 1851R 1985R 1831R 1950R 1948R 1950R 1927R 1943R 1953R 1947R 1937R 1929R 1943R 1953R 1930R 1945R 1953R     1941R 1942R 1930R 1943R
STO-3G 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2540R 1945R 2152R 1926R 2118R 2138R 2140R 2068R 2122R 2127R 2090R 2104R 2081R 2093R 2104R 2061R 2091R 2100R 2093 2081 2095R 2090R 2058R 2090R
MP2=FULL 2542R 1944R 2150R 1927R 2117R 2145R 2148R 2066R 2125R 2136R 2088R 2099R 2092R 2100R 2150R 2077R 2101R 2148R 2095 2080 2096R 2091R 2074R 2097R
ROMP2 2540 2157 2157 1926 2122 2141 2143 2071 2125 2129 2093 2107 2086 2094   2065         2098 2093 2061 2091
MP3         2079   2114         2081 2060 2069             2074 2066    
MP3=FULL         2078   2123         2074 2071 2075             2072 2066    
MP4   1866             2080     2058 2040 2048   2013 2043       2049 2042    
MP4=FULL   1865     2051       2082       2052 2052   2031 2056       2050 2044    
B2PLYP 2473R 1934R 2100R 1912R 2064R 2066R 2068R 2033R 2056R 2061R 2048R 2045R 2029R 2043R   2023R 2043R       2044R 2043R 2021R 2042R
B2PLYP=FULL 2474R 1933R 2099R 1912R 2064R 2068R 2070R 2032R 2057R 2064R 2047R 2043R 2033R 2045R   2027R 2047R       2044R 2043R 2026R 2045R
B2PLYP=FULLultrafine 2474R 1933R 2099R 1912R 2064R 2068R 2070R 2032R 2057R 2064R 2047R 2043R 2033R 2045R   2027R 2047R       2044R 2043R 2026R 2045R
Configuration interaction CID   1867 2096 1851 2060     2002     2060   2050 2063             2065 2061 2024 2058
CISD   1848 2082 1832 2047     1990     2052   2041 2055             2057 2054 2017 2051
STO-3G 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1835 2068 1819 2033 2077 2080 1974 2068 2082 2040 2049 2031 2044   2010 2040   2041   2047 2043 2003 2040
QCISD(T)         2023 2068 2071 1962     2028 2039 2020 2030   1996 2028       2034 2027 1992 2026
QCISD(T)=FULL         2022   2079       2026   2032 2038 2089 2014 2039 2087     2035 2029 2009 2035
QCISD(TQ)         2021   2070           2017 2029 2043 1993 2025 2039            
QCISD(TQ)=FULL         2020   2078           2029 2036 dnf 2010 2039              
Coupled Cluster CCD   1856 2085 1841 2049 2090 2090 1988 2079 2097 2051 2059 2043 2054   2019 2050     2043 2057 2052 2015 2049
CCSD         2035 2079 2081 1976 2070 2083 2041 2050 2032 2045 2059 2011 2042 2056     2048 2044 2004 2041
CCSD=FULL         2036         2094 2041 2044 2043 2052 2101 2027 2055 2099     2051 2047 2023 2051
CCSD(T)         2024 2069 2072 1963 2060 2074 2029 2040 2020 2031 2045 1996 2028 2043   2020 2034 2027 1992 2027
CCSD(T)=FULL         2023           2027 2033 2032 2038 2089 2014 2039 2088   2021 2035 2029 2009 2036
STO-3G 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ 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 2000R 2122R 2017R 2126R 2080R 2035R     2125R
ROHF                 2125
density functional BLYP                 1944R
B1B95 1873 1979             2029R
B3LYP 1872R 1981R 1877R 1982R 1957R 1915R     2010R
B3LYPultrafine                 2010R
B3PW91                 2016R
mPW1PW91                 2030R
M06-2X                 2096R
PBEPBE                 1952R
PBEPBEultrafine                 1952R
PBE1PBE                 2024R
HSEh1PBE                 2020R
TPSSh                 2034R
wB97X-D 1927R 2021R 1943R 2029R 2001R 1983R     2075R
B97D3                 1947R
Moller Plesset perturbation MP2 1907R 2055R 1916R 2051R 1994R 1956R     2103R
MP2=FULL                 2108R
ROMP2                 2106
B2PLYP                 2050R
B2PLYP=FULL                 2051R
B2PLYP=FULLultrafine                 2051R
Configuration interaction CID                 2072
CISD                 2065
Quadratic configuration interaction QCISD                 2055
QCISD(T)                 2043
QCISD(T)=FULL                 2049
Coupled Cluster CCD                 2065
CCSD                 2056
CCSD=FULL                 2061
CCSD(T)                 2044
CCSD(T)=FULL                 2050
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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