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Calculated Frequencies for BO (boron monoxide) 2Σ C∞v

19 07 18 15 43
InChI=1S/BO/c1-2 INChIKey=MOWNZPNSYMGTMD-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 1901
PM3 2244
PM6 1811
composite G2 2093
G3 2093
G3B3 1921
G3MP2 2093
G4 1919
CBS-Q 2085
molecular mechanics DREIDING 1591

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 cc-pCVQZ daug-cc-pVTZ
hartree fock HF 2141 1955 1955 1945 2093 2093 2083 2089 2089 2089 2086 2077 2067 2081 2082 2044 2076 2081 2081 2066 2083 2082 2077
ROHF 2286 2012 2012 1979 2112 2112 2099 2108 2108 2107 2100 2095 2086 2097 2097 2059 2091 2096 2097 2083 2099 2097  
density functional LSDA 1972 1816 1816 1793 1896 1896 1888 1904 1904 1895 1904 1892 1872 1898   1859 1894   1898 1874 1901 1901  
BLYP 1909 1762 1762 1733 1837 1837 1826 1844 1844 1837 1842 1831 1815 1838   1801 1833   1838 1815 1841 1840  
B1B95 2021 1852 1852 1818 1941 1929 1920 1934 1934 1927 1943 1935 1907 1939   1902 1935   1939 1919 1942 1941  
B3LYP 2004 1838 1838 1811 1921 1921 1910 1926 1926 1919 1923 1912 1897 1918 1921 1882 1913 1919 1918 1898 1921 1921  
B3LYPultrafine   1838     1921 1920 1909 1925   1919 1923 1912 1898 1918   1881 1913     1898 1921 1920  
B3PW91 2014 1841 1841 1816 1928 1928 1919 1931 1931 1925 1929 1920 1904 1924   1889 1920   1924 1904 1927 1927  
mPW1PW91 2037 1857 1857 1832 1945 1945 1937 1947 1948 1942 1945 1936 1921 1941   1905 1936   1941 1921 1943 1943  
M06-2X 2095 1888 1888 1871 1982 1982 1971 1988 1988 1979 1979R 1978 1966 1975   1946 1971     1966 1978 1981  
PBEPBE 1931 1770 1770 1743 1849 1849 1840 1854 1854 1848 1853 1843 1824 1848   1812 1844   1848 1824 1852 1851  
PBEPBEultrafine   1771     1849 1850 1841 1854   1848 1853 1843 1825 1849   1812 1844     1824 1852 1851  
PBE1PBE 2039 1855 1855 1829 1943 1943 1934 1945 1945 1939 1943 1934 1918 1938   1902 1934     1918 1941 1941  
HSEh1PBE 2036 1853 1853 1827 1942 1942 1932 1944 1944 1938 1942 1932 1917 1936   1900 1932     1917 1940 1939  
TPSSh 1983 1803 1803 1775 1883 1883 1875 1887 1887 1885 1887 1878 1860 1882 1884 1847 1878 1882   1860 1885 1885  
wB97X-D 2031 1850 1850 1828 1938 1938 1928 1937 1937 1936 1937 1929 1928 1934 1935 1897 1930 1933   1913 1937 1935  
B97D3 1919 1745 1745 1719 1830 1830 1819 1828 1828 1828 1829 1821 1801 1826 1828 1790 1822 1826   1801 1830 1828 1820R
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 cc-pCVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2312 1955 1955 1850 1931 1931 1903 1933 1933 1923 1915 1912 1903 1912 1918 1851 1899 1912 1912 1901 1915 1918  
MP2=FULL 2313 1955 1955 1850 1936 1936 1908 1936 1936 1926 1922 1915 1904 1927 1928 1852 1921 1924   1904 1921 1926  
ROMP2 1974 1749 1749 1718 1863 1863 1845 1867 1867 1862 1861 1849 1832 1852   1792       1832 1856 1859  
MP3         2023   2023       2023 2014 1997 2016           1997 2019 2027  
MP3=FULL   1949 1949 1898 2028 2029 2012 2032 2032 2024 2030 2017 1998 2033   1953 2030     2000 2025 2035  
MP4   1921     1876     1871 1871   1857 1849 1841 1853   1790 1838   1852 1839 1855 1860  
MP4=FULL   1922     1881       1874   1864   1843 1870   1791 1865     1841 1861 1868  
B2PLYP 1991 1784 1784 1753 1881 1881 1868 1885 1885 1880 1881 1870 1854 1875   1832 1868     1854 1879 1879  
B2PLYP=FULL 1991 1784 1784 1754 1883 1883 1870 1886 1886 1882 1884 1871 1855 1881   1832 1876     1855 1881 1883  
B2PLYP=FULLultrafine 1991 1784 1784 1754 1883R 1883 1870 1885 1885 1881 1884 1871 1855R 1880R   1832 1875     1854 1880 1882  
Configuration interaction CID   1955 1955 1897 2020     2023     2020   1992 2013           1992 2016 2024  
CISD   1889 1889 1840 1982     1987     1992   1953 1983           1953 1987 1996  
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 cc-pCVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1757 1758 1720 1883 1883 1870 1889 1889 1895 1903 1875 1852 1892   1821 1884   1892 1852 1896 1910  
QCISD(T)         1858     1857     1864 1843 1823 1852   1790 1842     1823 1855 1865  
QCISD(T)=FULL         1865   1852       1872   1825 1872 1877 1791 1872 1875   1825 1862 1875  
QCISD(TQ)         1910   1897       1906   1873 1895 1905 1838 1885 1901          
QCISD(TQ)=FULL         1916   1903       1913   1875 1914 1918 1839 1913 1915          
Coupled Cluster CCD   1950 1950 1882 1998 1998 1977 2001 2001 1995 1994 1984 1970 1988   1925 1977     1970 1991 1999  
CCSD         1933     1935   1935 1940 1921 1901 1929 1942 1866 1920 1938   1901 1933 1943  
CCSD=FULL         1938         1941 1948 1925 1902 1949 1955 1867 1949 1952   1904 1940 1953  
CCSD(T)         1886 1886 1872 1886 1886 1885 1887 1871 1852 1878 1888 1815 1867 1884 1878 1852 1881 1888  
CCSD(T)=FULL         1892           1895 1874 1854 1897 1900 1816 1895 1897   1854 1887 1898  
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 cc-pCVQZ 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 1935 2061 1919 2042 1922 1922     2077
ROHF                 2092
density functional LSDA                 1894
BLYP                 1833
B1B95 1804 1933             1935
B3LYP 1781 1884 1771 1867 1784 1785     1914
B3LYPultrafine                 1914
B3PW91                 1920
mPW1PW91                 1936
M06-2X                 1975
PBEPBE                 1844
PBEPBEultrafine                 1844
PBE1PBE                 1934
HSEh1PBE                 1932
TPSSh                 1879
wB97X-D 1808 1898 1801 1887 1807 1808     1928
B97D3                 1822
Moller Plesset perturbation MP2 1834 1905 1827 1887 1843 1842     1906
MP2=FULL                 1914
ROMP2                 1847
MP3                 2012
MP3=FULL                 2021
MP4                 1846
MP4=FULL                 1855
B2PLYP                 1871
B2PLYP=FULL                 1874
B2PLYP=FULLultrafine                 1874
Configuration interaction CID                 2008
CISD                 1979
Quadratic configuration interaction QCISD                 1888
QCISD(T)                 1848
QCISD(T)=FULL                 1859
QCISD(TQ)                 1891
QCISD(TQ)=FULL                 1901
Coupled Cluster CCD                 1983
CCSD                 1926
CCSD=FULL                 1936
CCSD(T)                 1872
CCSD(T)=FULL                 1884
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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