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Calculated Frequencies for CN (Cyano radical) 2Σ C∞v

19 07 18 15 43
InChI=1S/CN/c1-2 INChIKey=JEVCWSUVFOYBFI-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 2388
PM3 2234
PM6 2265
composite G2 1982
G3 1982
G3B3 2160
G3MP2 1982
G4 2143
CBS-Q 1992
molecular mechanics DREIDING 1958

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-pVDZ daug-cc-pVTZ
hartree fock HF 1562 1815 1815 1769 1982 1982 1984 1997 1997 2001 2025 2004 1988 2015 2026 1981 2017 2025 2016 1991 2025 2026 1977 2018
ROHF   2388 2388 2376 2474 2474 2465 2459 2459 2455 2451 2471 2461 2451 2453 2445 2449 2452 2451 2457 2453 2454 2444 2449
density functional LSDA 2126 2090 2090 2083 2151 2151 2143 2146 2146 2131   2157 2138 2146   2130 2144   2146 2137 2146 2147    
BLYP 2036 2016 2016 2007 2077 2077 2067 2071 2071 2060 2072 2080 2064 2075   2055 2071   2074 2063 2073 2073 2055 2072
B1B95 2188 2115 2115 2114 2191 2191 2185 2181 2181 2173 2178 2194 2178 2179   2169 2177   2181 2178 2179 2181 dnf 2178
B3LYP 2138 2091 2091 2084 2160 2160 2151 2152 2152 2143 2151 2164 2148 2154 2154 2138 2151 2153 2153 2146 2153 2154 2137 2151
B3LYPultrafine   2091     2160 2160 2151 2152   2143 2151 2164 2148 2154   2138 2151     dnf dnf dnf 2137 2151
B3PW91 2164 2098 2098 2097 2175 2175 2167 2166 2166 2156 2164 2177 2162 2165   2153 2163   2165 2161 2164 2166 2152 2163
mPW1PW91 2188 2114 2114 2114 2194 2194 2187 2185 2185 2175 2182 2196 2181 2183   2172 2181   2184 2180 2182 2184 2171 2181
M06-2X 2232 2163 2163 2169 2255 2255 2248 2247 2247 2234 2245 2258 2244 2242   2235 2242     2241 2243 2245 2235 2243
PBEPBE 2081 2032 2032 2031 2102 2102 2094 2094 2094 2084 2092 2103 2090 2094   2080 2090   2093 2090 2091 2092 2080 2090
PBEPBEultrafine   2032     2102 2102 2094 2094   2084 2092 2103 2090 2094   2080 2090     dnf dnf dnf 2080 2090
PBE1PBE 2196 2114 2114 2115 2195 2195 2187 2185 2185 2176 2182 2196 2183 2182   2172 2180     2181 2181 2183 2172 2180
HSEh1PBE 2193 2116 2116 2114 2195 2195 2187 2185 2185 2176 2181 2196 2182 2183   2172 2180     2180 2182 2183 2171 2181
TPSSh 2133 2052 2052 2060 2138 2138 2131 2129 2129 2122 2126 2139 2126 2129 2129 2116 2126 2128   2125 2128 2129 2115 2127
wB97X-D 2176 2120 2120 2114 2188 2188 2183 2181 2181 2168 2180 2197 2175 2182 2184 2167 2180 2183   2174 2182 2184 2167 2181
B97D3 2074 2028 2028 2026 2104 2104 2095 2093 2093 2088 2091 2103 2091 2094 2095 2081 2091 2093   2090 2093 2095 2080 2092
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2542 2614 2614 2511 2863 2863 2857 2857 2857 2889 2890 2875 2844 2895 2917 2839 2896 2918 2895 2844 2897 2917 2835 2897
MP2=FULL 2545 2616 2616 2514 2869 2869 2863 2861 2861 2895 2894 2878 2848 2908 2921 2843 2916 2923 2908 2848 2900 2919 2840 2918
ROMP2 1602 1502 1502 1562 1789 1789 1786 1781 1781 1795 1818 1814 1750 1805   1748       1749 1811 1828 1748 1801
MP3         2681   2671       2703 2686 2661 2707           2658 2710 2728 2649 2708
MP3=FULL   2453 2453 2347 2687 2687 2676 2671 2671 2720 2708 2688 2664 2723   2656 2733     2662 2713 2731 2654 2736
MP4   2482     2689     2686 2686   2715 2706 2664 2719   2651 2716     2665 2723 2737 2649 2716
MP4=FULL   2484     2694       2691   2720   2668 2735   2655 2741     2669 2729 2744 2653 2742
B2PLYP 2399 2050 2050 2110 2108 2108 2095 2082 2082 2082 2078 2100 2085 2078   2072 2074     2080 2078 2082 2072 2075
B2PLYP=FULL 2400 2050 2050 2110 2110 2110 2096 2083 2083 2083 2080 2101 2085 2083   2073 2083     2081 2080 2084 2073 2084
B2PLYP=FULLultrafine 2400 2050 2050 2110 2110 2110 2096 2083 2083 2083 2080 2101 2085 2083   2073 2083     dnf dnf dnf 2073 2084
Configuration interaction CID   2397 2397 2293 2606     2600     2635   2588 2637           2587 2641 2659 2576 2639
CISD   2183 2183 2135 2396     2394     2444   2374 2444           2375 2450 2473 2365 2445
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2024 2024 2019 2176 2176 2167 2155 2155 2181 2177 2171 2149 2177   2134 2174   2177 2146 2180 2193 2135 2175
QCISD(T)         2124     2101     2105 2116 2098 2104   2081 2099     2095 2101 2110 2083 2099
QCISD(T)=FULL         2128   2118       2111   2100 2122 2120 2085 2127 2119   2097 2111 2118 2086 2128
QCISD(TQ)         2017   2007       1998   1988 1997 2006 1972 1991 2003         1974 1990
QCISD(TQ)=FULL         2020   2011       2007   1991 2016 2019 1976 2021           1977 2023
Coupled Cluster CCD   2442 2442 2341 2663 2663 2656 2655 2655 2694 2691 2676 2643 2695   2635 2695     2643 2698 2717 2633 2696
CCSD         2153 2153 2145 2135 2135 2156 2158 2153 2127 2157 2174 2114 2155 2173   2125 2161 2175 2115 2155
CCSD=FULL         2158     2140   2163 2169 2157 2130 2179 2189 2118 2188 2188   2130 2172 2188 2119 2190
CCSD(T)         2116 2116 2109 2100 2100 2115 2115 2119 2090 2114 2127 2077 2110 2125 2114 2089 2117 2128 2077 2111
CCSD(T)=FULL         2120           2126 2122 2093 2135 2139 2080 2144 2138 2135 2091 2125 2137 2079 2146
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-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 1640 1899 1640 1921 1685 1684     2023
ROHF                 2456
density functional BLYP                 2075
B1B95 2043 2181             2183
B3LYP 1996 2118 1984 2087 2034 2032     2155
B3LYPultrafine                 2155
B3PW91                 2167
mPW1PW91                 2185
M06-2X                 2245
PBEPBE                 2094
PBEPBEultrafine                 2094
PBE1PBE                 2184
HSEh1PBE                 2184
TPSSh                 2131
wB97X-D 2015 2152 2015 2141 2074 2073     2185
B97D3                 2096
Moller Plesset perturbation MP2 2329 2774 2385 2793 2442 2444     2897
MP2=FULL                 2902
ROMP2                 1815
MP3                 2711
MP3=FULL                 2717
MP4                 2720
MP4=FULL                 2726
B2PLYP                 2083
B2PLYP=FULL                 2084
B2PLYP=FULLultrafine                 2084
Configuration interaction CID                 2641
CISD                 2447
Quadratic configuration interaction QCISD                 2180
QCISD(T)                 2108
QCISD(T)=FULL                 2113
QCISD(TQ)                 2001
QCISD(TQ)=FULL                 2007
Coupled Cluster CCD                 2698
CCSD                 2162
CCSD=FULL                 2170
CCSD(T)                 2118
CCSD(T)=FULL                 2126
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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