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Calculated Frequencies for NO (Nitric oxide) 2Π C∞v

19 07 18 15 43
InChI=1S/NO/c1-2 INChIKey=MWUXSHHQAYIFBG-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 2415
PM3 2340
PM6 2026
composite G2 2221
G3 2221
G3B3 1991
G3MP2 2221
G4 1985
CBS-Q 2249
molecular mechanics DREIDING 1821

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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1183 754 754 1298 2221 2221 2209 2233 2233 2233 2223 2223 2207 2246 2223 2220 2210 2212 2218 2224 2248 2221 2222 2208 2207 2212
ROHF 2225 1931 1931 2119 2276 2276 2263 2279 2279 2263 2252 2223 2256 2288 2253 2248 2251 2241 2246 2253 2288 2249 2249   2250 2242
density functional LSDA 1804 1620 1620 1801 1967 1967 1961 1968 1968 1963 1965 1965 1959 1970 1959 1957 1956 1952 1956 1959 1972 1956 1958   1955 dnf
BLYP 1705 1517 1517 1694 1860 1860 1850 1856 1856 1858 1853 1853 1843 1861 1848 1848 1846 1840 1846 1848 1863 1846 1849   1844 1840
B1B95 1915 1695 1695 1884 2050 2050 2041 2048 2048 2041 2034 2034 2034 2054 2032 2030 2033 2023 2028 2032 2056 2030 2032   2032 dnf
B3LYP 1847 1646 1646 1829 1991 1991 1980 1988 1988 1985 1979 1979 1974 1994 1977 1975 1974 1968 1973 1977 1996 1974 1976 1973 1973 1968
B3LYPultrafine 1847 1645 1645 1829 1992 1992 1981 1989 1989 1986 1980 1980 1974 1994 1977 1976 1975 1968 1974   dnf dnf dnf   1973 1969
B3PW91 1877 1663 1663 1853 2017 2017 2009 2017 2017 2010 2006 2006 2003 2021 2003 2000 2001 1994 1999 2002 2023 2000 2002   2000 1994
mPW1PW91 1911 1692 1692 1882 2046 2046 2037 2045 2045 2037 2032 2032 2030 2050 2030 2027 2028 2021 2025 2030 2052 2027 2029   2027 2021
M06-2X 1990 1736 1735 1931 2100 2100 2091 2099 2099 2089 2079R 2084 2084 2106 2077 2078 2082 2069 2077   2103 2071 2074   2081 2070
PBEPBE 1759 1549 1549 1736 1906 1906 1897 1904 1904 1901 1896 1896 1889 1908 1891 1890 1892 1883 1888 1891 1910 1888 1891 1891 1890 1883
PBEPBEultrafine 1759 1548 1548 1735 1906 1906 1897 1904 1904 1901 1896 1896 1889 1908 1891 1890 1892 1883 1889   dnf dnf dnf   1890 1883
PBE1PBE 1920 1693 1693 1884 2049 2049 2040 2048 2048 2040 2034 2034 2031 2053 2031 2029 2031 2022 2027   2055 2028 2030   2030 2022
HSEh1PBE 1915 1692 1692 1881 2047 2047 2037 2045 2045 2038 2032 2032 2029 2050 2029 2026 2028 2020 2025   2052 2026 2028   2027 2020
TPSSh 1833 1599 1599 1793 1964 1964 1955 1963 1963 1958 1952   1948 1967 1950 1948 1948 1942 1946   1968 1947 1949   1946 1942
wB97X-D 1911 1713 1713 1896 2048 2048 2039 2046 2046 2039 2031   2034 2052 2030 2029 2031 2021 2027   2055 2029 2033   2030 2022
B97D3 1757 1542 1542 1736 1912 1912 1904 1910 1910 1907 1903   1896 1914 1900 1899 1897 1892 1898   1916 1897 1900   1896 1892R
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3213 4442 4442 4548 3913 3913 3854 3560 3560 3451 3249 3249 3567 3661 3338 3239 3667 3335 3249 3343 3639 3294 3233 3889 3660 3335
MP2=FULL 3226 4443 4443 4549 3895 3895 3833 3534 3534 3389 3182 3182 3550 3644 3228 3159 3646 3179 3167   3620 3234 3163 3868 3638 3175
ROMP2 1910 1523 1523 1707 1907 1907 1898 1925 1925 1918 1922 1922 1900 1919 1912 1918 1894 1900 1914 1912 1920 1910 1918   1895 1901
MP3 2270 3665 3665 3741 3165 3165 3097 2822 2822 2718 2562 2562 2821 2928 2607 2536 2915 2598 2542   2894 2573 2531   2918 2600
MP3=FULL   3664 3664 3741 3146 3146 3077 2803 2803 2674 2526   2808 2914 2541   2898 2507     2879 2538 2494   2901 2506
MP4 1832 3751 3751 3771 3804 3804 3762 3581 3580 3481 3355 3355 3589 3614 3434 3341 3621 dnf 3347   3604 3399 dnf   3618 3431
MP4=FULL 1836 3753 3753 3773 3790 3790 3747 3559 3559 3429 3293 3293 3577 3601 3328 3269 3606 3277 3273   3587 3355 dnf   3602 3278
B2PLYP 2910 1587 1587 1746 1911 1911 1900 1916 1916 1911 1906 1906 1896 1920 1902 1902 1894 1891 1899   1921 1900 1903   1893 1891
B2PLYP=FULL 2910 1587 1587 1746 1912 1912 1901 1918 1918 1913 1910 1910 1896 1920 1906 1905 1895 1898 1902   1922 1902 1906   1894 1898
B2PLYP=FULLultrafine 2909 1586 1586 1746 1912R 1912 1901 1918 1918 1913 1910   1896 1921R 1906R   1895 1898     dnf dnf dnf   1894 1898
Configuration interaction CID 1370 3574 3574 3661 3046 3046 2989 2740 2740 2601 2476 2476 2741 2824 2514 2451 2798 2502 2454   2796 2484 2447   2802 2503
CISD dnf 1881 1881 2065 2849   2799 2607 2607 2498 2390 2390 2605 2668 2428 2374 2646 2415 2377   2648 2402 2371   2649 2416
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1744 1495 1495 1704 1950 1950 1930 1852 1852 1823 1822 1822 1844 1885 1811 1850 1870 1806 1848 1811 1875 1813 1853   1872 1807
QCISD(T) 1745 1490 1490 1713 1876 1876 1864 1862 1862 1831 1824 1824 1837 1867 1817 1810 1843 1804 1805   1866 1810 1809   1843 1806
QCISD(T)=FULL         1876   1864       1830     1865 1825 1816 1842 1822 1810   1863 1804 1808   1842 1824
QCISD(TQ) 1628 1352 1352 1584 1734 1734 1717 1689 1689 1629 1615 1615 1666 1707 1600 1603 1682 1582 1593              
QCISD(TQ)=FULL         1733   1715       1645     1704 1629 1642 1679 1633 1631              
Coupled Cluster CCD 1437 3717 3717 3807 3296 3296 3237 2948 2948 2817 2655 2655 2951 3049 2709 2618 3043 2700 2625   617i1 842i1 873i1   1192 1138
CCSD 1729 1486 1486 1705 1951 1951 1940 1973 1972 1989 1996 1996 1945 1961 1990 2005 1940 1982 2003   1678 1611 1603   1073 1033
CCSD=FULL 1729 1487 1487 1706 1953 1953 1942 1977 1977 1988 2008 2008 1946 1961 dnf 2014 1942 2000 2012   1677 1607 1597   1069 1015
CCSD(T) 1714   1431 1660 1966 1966 1967 2091 2091 2090 2109 2109 2055 2053 2107 2106 2015 2096 2103 2108 2062 2105 2106   2014 2097
CCSD(T)=FULL 1715 1430 1430 1660 1974 1974 1975 2098 2098 2092 2109 2109 2056 2054 2110 2101 2021 2099 2099 2110 2067 2104 2101   2020 2099
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ 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 1170 2087 1166 2118 1157 1159     2220
ROHF dnf 2087 dnf 2118 1157 1159     2250
density functional LSDA 1708 1903 1708 1878 1743 1745     1960
BLYP 1636 1824 1636 1797 1636 1637     1850
B1B95 970 2009 1829 2000 1830 1831     2032
B3LYP 1759 1955 1757 dnf 1770 1771     1977
B3LYPultrafine 1759 1955 1756 1922 1770 1770     1977
B3PW91 1793 1991 1790 1959 1800 1801     2002
mPW1PW91 1823 2021 1818 1989 1829 1830     2029
M06-2X 1896 2091 1891 2060 1871 1872     2080
PBEPBE 1685 1880 1685 1853 1682 1683     1892
PBEPBEultrafine 1685 1880 1685 1853 1681 1683     1892
PBE1PBE 1825 2025 1821 1993 1830 1831     2030
HSEh1PBE 1820 2020 1816 1988 1826 1827     2028
TPSSh                 1950
wB97X-D 1835 2017 1829 1983 1847 1848     2032
B97D3                 1901
Moller Plesset perturbation MP2 4479 4434 4513 4098 4640 4643     3311
MP2=FULL 4479 4434 4513 4098 4642 4646     3261
ROMP2 1670 1886 1670 1851 1658 1658     1909
MP3 3526 3764 3542 3380 3718 3711     2589
MP3=FULL                 2556
MP4 3127 4067 3339 3905 3508 3517     3406
MP4=FULL 3127 4067 3339 3905 3514 3522     3362
B2PLYP 1943 1890 1893 1855 1749 1750     1901
B2PLYP=FULL 1943 1890 1893 1855 1749 1750     1901
B2PLYP=FULLultrafine                 1901
Configuration interaction CID 3242 3605 3344 3239 3562 3561     2500
CISD 1699 3144 1719 2981 1760 1764     2413
Quadratic configuration interaction QCISD 1637 1975 1647 1937 1633 1635     1803
QCISD(T) 1642 1878 1653 1842 1647 1649     1815
QCISD(T)=FULL                 1808
QCISD(TQ) 1659 1760 1533 1716 1512 1515     1598
QCISD(TQ)=FULL                 1595
Coupled Cluster CCD 3388 3837 3503 3496 3713 3714     2689
CCSD 1639 1930 1648 1902 1637 1638     1985
CCSD=FULL 1639 1930 1648 1902 1637 1640     1984
CCSD(T) 1596 1852 1602 1841 1594 1597     2103
CCSD(T)=FULL 1596 1852 1602 1841 1594 1598     2098
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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