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Calculated Frequencies for GeH (germylidene) 2Π C∞v

19 07 18 15 43
InChI=1S/GeH/h1H INChIKey=ROUHNNRKLNITEM-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 1964
PM3 1871
PM6 2188
composite G2 1926
G3 1989
G3B3 1764
G4 1869
CBS-Q 1944

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2242R 1897R 1995R 1967R 1927R 2114R 2107R 1968R 1992R 2040R 1992R 1996R 1993R 1990R 1992R 1983R 1988R 1991R 1982R 1988R
ROHF   1900 1997 1970 1928 2116 1933 1969 1993   1992 1997 1994 1990 1992 1984 1988 1992 1983 1988
density functional LSDA 2040   1793 1774 1742 1976 1969 1816 1838 1903   dnf 1820 1846   dnf 1847      
BLYP 1958R 1737R 1802R 1755R 1719R 1919R 1909R 1780R 1797R 1829R 1807R 1792R 1785R 1795R   1784R 1795R   1783R 1797R
B1B95 2098R 1901R 1901R 1875R 1840R 1840R 2027R 1887R 1904R 1947R 1911R 1904R 1905R 1904R   1900R 1903R   1899R 1904R
B3LYP 1988R 1797R 1875R 1835R 1799R 1997R 1988R 1853R 1871R 1908R 1879R 1869R 1864R 1871R 1877R 1862R 1870R 1876R 1861R 1872R
B3LYPultrafine   1797R     1799R 1997R 1988R 1853R   1908R 1879R 1869R 1864R 1871R   1862R 1870R   1861R 1872R
B3PW91 1989R 1797 1883 1854 1819 2015 2010 1874 1892R 1931R 1898R 1892R 1891 1890   1886R 1889R   1885R 1890R
mPW1PW91 2062R 1810R 1899R 1874R 1838R 2033R 2027R 1891R 1908R 1949R 1914R 1910R 1910R 1907R   1903R 1905R   1902R 1906R
M06-2X 2182R 1864R 1941R 1915R 1879R 2075R 2069R 1913R 1936R 1979R 1943R 1935R 1942R 1941R   1939R 1940R   1938R 1942R
PBEPBE 1943R 1739R 1816R 1781R 1750R 1951R 1942R 1808R 1826R 1862R 1834R 1822R 1822R 1821R   1819R 1820R   1818R 1822R
PBEPBEultrafine   1739R     1750R 1951R 1942R 1808R   1862R 1834R 1822R 1822R 1821R   1819R 1820R   1818R 1822R
PBE1PBE 2048R 1896R 1896R 1868R 1835R 1835R 2024R 1886R 1905R 1947R 1910R 1905R 1906R 1902R   1900R 1900R   1899R 1901R
HSEh1PBE 2036R 1803R 1894R 1861R 1828R 2023R 2017R 1881R 1899R 1940R 1905R 1899R 1899R 1897R   1894R 1896R   1893R 1897R
TPSSh 2007R 1814R 1899R 1866R 1830R 2024R 2020R 1881R 1898R 1939R 1904R 1901R 1901R 1900R 1902R 1895R 1899R 1902R 1894R 1900R
wB97X-D 1997R 1780R 1878R 1885R 1847R 2043R 2038R 1901R 1922R 1956R 1930R 1917R 1922R 1919R 1926R 1915R 1917R 1925R 1914R 1919R
B97D3 2036R 1717R 1792R 1760R 1728R 1934R 1927R 1788R 1806R 1845R 1817R 1801R 1800R 1807R 1817R 1799R 1807R 1816R 1800R 1809R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2139R 1826R 1947R 1887R 1862R 2084R 2078R 1902R 1966R 2031R 1957R 1986R 1967R 2031R 2037R 1950R 2016R 2037R 1949R 2034R
MP2=FULL 2137R 1827R 1948R 1886R 1866R 2083R 2079R 1915R 1979R 2104R 1985R 1982R 1975R 2057R 2189R 1965R 2050R 2222R 1964R 2089R
ROMP2 2141 1952 1952 1887 1867 2088 2083 1907 1971 2037 1961 1991 1972 2033   1953     1953 2039
MP3         1822   2059         1956 1944 1993            
MP3=FULL   1784 1907 1839 1824 2062 2056 1863 1945 2076   1950 1950 2011   1933 2003      
MP4   1757     1792       1921     1937 1924 1979   1898 1969      
MP4=FULL   1758     1795       1933       1932 2005   1915 1998      
B2PLYP 2075R 1815R 1913R 1865R 1834R 2037R 2030R 1881R 1914R 1962R 1915R 1921R 1912R 1936R   1903R 1932R   1902R 1938R
B2PLYP=FULL 2077R 1816R 1914R 1865R 1835R 2038R 2031R 1885R 1918R 1983R 1927R 1919R 1915R 1944R   1908R 1940R   1907R 1953R
B2PLYP=FULLultrafine 2077R 1816R 1914R 1865R 1835R 2038R 2031R 1885R 1918R 1983R 1927R 1919R 1915R 1944R   1908R 1940R   1907R 1953R
Configuration interaction CID   1757 1891 1812 1802     1840     1926   1935 1994         1911 2000
CISD   1739 1879 1792 1786     1826     1914   1925 1988         1903 1995
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1727 1856 1779 1770 2018 2013 1809 1910 1983 1903 1924 1911 1969   1892 1958   1888 1975
QCISD(T)         1758     1797     1889 1910 1900 1959   1879 1945   1877 1964
QCISD(T)=FULL         1760   2005       1910   dnf 1979 2096 1895 1974 2128 1893 2013
QCISD(TQ)         1754   2001           1896 1954 1961 1874 1941 1962    
QCISD(TQ)=FULL         1756   2001           1904 1973 2090 1890 1968 dnf    
Coupled Cluster CCD   1747 1877 1802 1790 2034 2029 1827 1922 2000 1915 1936 1925 1979   1902 1967   1898 1984
CCSD         1772 2020 2015 1811 1909 1984 1904 1925 1910 1969 1978 1890 1959 1979 1888 1975
CCSD=FULL         1774         2050 1928 1919 1918 1990 2107 1905 1985 2137 1903 2024
CCSD(T)         1758 2010 2004 1798 1898 1973 1889 1910 1900 1959 1965 1879 1946 dnf 1877 1963
CCSD(T)=FULL         1760           1910 1905 dnf 1979   1895 1973 dnf 1893 2012
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 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 1880R   1910R   1915R 1885R 1979R   1987R
ROHF             1980   1987
density functional LSDA             1844R    
BLYP             1775R   1796R
B1B95             1887R   1902R
B3LYP 1771R   1783R   1812R 1780R 1853R   1870R
B3LYPultrafine             1853R   1870R
B3PW91             1873R   1890R
mPW1PW91             1890R   1907R
M06-2X             1915R   1938R
PBEPBE             1802R   1823R
PBEPBEultrafine             1802R   1823R
PBE1PBE             1886R   1902R
HSEh1PBE             1881R   1897R
TPSSh             1882R   1899R
wB97X-D 1832R   1853R   1865R 1837R 1902R   1914R
B97D3             1784R   1806R
Moller Plesset perturbation MP2 1797R   1820R   1837R 1802R 2016R   1977R
MP2=FULL             2054R   1978R
ROMP2             2020   1980
MP3             1982    
MP3=FULL             2011    
MP4             1972    
MP4=FULL             2006    
B2PLYP             1919R   1917R
B2PLYP=FULL             1932R   1917R
B2PLYP=FULLultrafine             1932R   1917R
Configuration interaction CID             1984   1962
CISD             1978   1957
Quadratic configuration interaction QCISD             1959   1920
QCISD(T)             1950   1908
QCISD(T)=FULL             1978   1908
Coupled Cluster CCD             1969   1934
CCSD             1959   1921
CCSD=FULL             1990   1922
CCSD(T)             1950   1908
CCSD(T)=FULL             1978   1908
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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