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Calculated Frequencies for CO (Carbon monoxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/CO/c1-2 INChIKey=UGFAIRIUMAVXCW-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 2267
PM6 2052
composite G2 2439
G3 2439
G3B3 2209
G3MP2 2439
G4 2205
CBS-Q 2440
molecular mechanics DREIDING 1900

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 2463 2315 2315 2286 2439 2439 2432 2441 2441 2429 2430 2430 2441 2431 2425 2427 2403 2421 2426 2425 2430 2426 2426 2422 2404 2421
ROHF                                         2430 2426 2426      
density functional LSDA 2059 2050 2050 2034 2175 2174 2171 2193 2193 2170 2193 2193 2192 2166 2185 2187 2155 2182 2185 2185 2168 2185 2185   2156 2182
BLYP 1987 1982 1982 1964 2105 2106 2100 2120 2120 2105 2120 2120 2118 2098 2114 2117 2086 2109 2114 2114 2099 2114 2115   2088 2110
B1B95 2147 2106 2106 2087 2245 2232 2227 2240 2240 2226 2248 2248 2255 2225 2243 2246 2221 2240 2244 2243 2239 2244 2242   2223 dnf
B3LYP 2117 2088 2088 2066 2209 2209 2202 2220 2220 2205 2217 2217 2219 2201 2212 2214 2185 2207 2212 2212 2201 2212 2212 2195 2187 2208
B3LYPultrafine 2116 2088 2088 2067 2209 2209 2203 2220 2220 2205 2217 2217 2219 2201 2212 2214 2186 2208 2213   2201 2212 dnf   2187 2208
B3PW91 2132 2090 2090 2074 2219 2219 2215 2228 2228 2213 2224 2224 2228 2210 2219 2221 2194 2215 2220 2219 2211 2219 2219   2196 2216
mPW1PW91 2162 2113 2113 2095 2241 2241 2237 2250 2249 2234 2245 2245 2249 2233 2240 2241 2215 2236 2240 2240 2233 2239 2239   2217 2236
M06-2X 2235 2150 2150 2142 2273 2273 2268 2284 2284 2263 2285R 2274 2280 2267 2263 2269 2248 2260 2267   2267 2264 2276   2249 2261
PBEPBE 2017 1992 1992 1979 2124 2124 2120 2135 2135 2120 2134 2134 2134 2115 2127 2130 2103 2124 2128 2127 2117 2127 2127 2112 2104 2124
PBEPBEultrafine 2017 1992 1992 1979 2124 2124 2120 2136 2136 2120 2134 2134 2134 2115 2127 2130 2102 2124 2128   2117 2127 dnf   2104 2124
PBE1PBE 2166 2111 2111 2094 2241 2241 2236 2248 2248 2233 2243 2243 2248 2232 2237 2240 2214 2234 2238   2232 2238 2237   2216 2234
HSEh1PBE 2162 2111 2111 2092 2239 2239 2234 2246 2246 2232 2242 2242 2246 2230 2236 2238 2212 2233 2237   2230 2236 2236   2214 2233
TPSSh 2099 2043 2043 2033 2181 2181 2177 2190 2190 2178 2187   2189 2172 2182 2184 2157 2179 2183   2173 2182 2182   2158 2179
wB97X-D 2175 2130 2130 2110 2245 2245 2241 2258 2258 2239 2250   2260 2241 2249 2249 2220 2245 2247   2238 2249 2244   2221 2245
B97D3 2017 1985 1985 1976 2124 2124 2121 2134 2134 2121 2134   2133 2116 2127 2131 2103 2123 2129   2118 2128 2130   2105 2126R
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 2009 1942 1942 1922 2119 2119 2107 2136 2136 2125 2131 2131 2129 2114 2121 2129 2072 2110 2123 2122 2114 2124 2124 2087 2075 2110
MP2=FULL 2010 1942 1942 1922 2125 2125 2113 2140 2139 2130 2140 2140 2132 2117 2139 2142 2076 2137 2137 2139 2116 2132 2132 2091 2079 2139
ROMP2                                         2114 2124 2124      
MP3 2307 2195 2195 2169 2305 2305 2298 2324 2324 2302 2312 2312 2324 2300 2306 2315 2258 2297 2310   2300 2308 2308   2262 2297
MP3=FULL   2195 2195 2170 2310 2310 2303 2327 2327 2306 2319   2327 2302 2322   2262 2322     2303 2314 2314   2265 2323
MP4 1455 1707 1707 1678 1995 1994 1981 2010 2010 2017 2023 2023 1998 1992 2009 2022 1953 1998 2017   1991 2012 2012   1957 1998
MP4=FULL 1457 1707 1707 1678 2001 2001 1988 2015 2015 2025 2034 2034 2002 1995 2031 2038 1957 2032 2034   1994 2021 2021   1962 2034
B2PLYP 2044 2009 2009 1986 2158 2158 2150 2170 2170 2158 2167 2167 2167 2151 2160 2164 2127 2153 2161   2151 2162 2162   2129 2154
B2PLYP=FULL 2045 2009 2010 1987 2160 2160 2152 2171 2171 2160 2170   2168 2152 2165   2128 2162     2152 2164 2164   2130 2162
B2PLYP=FULLultrafine 2044 2010 2010 1987 2160R 2160 2152 2172 2172 2160 2170   2168 2152R 2165R   2128 2161     2152 2164 dnf   2130 2163
Configuration interaction CID 2268 2158 2158 2126 2295 2295 2287 2311 2311 2300 2308 2308 2310 2289 2301 2312 2252 2293 2308   2289 2303 2303   2255 2294
CISD 2196 2113 2113 2083 2264 2264 2257 2281 2281 2274 2284 2284 2280 2258 2276 2289 2224 2270 2286   2258 2279 2279   2228 2270
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 2070 2014 2014 1977 2171 2171 2162 2190 2190 2184 2196 2196 2188 2165 2187 2202 2130 2180 2198 2187 2165 2190 2190   2133 2180
QCISD(T) 2055 1978 1978 1957 2141 2141 2132 2151 2151 2145 2150 2150 2147 2131 2141 2152 2092 2132 2148   2131 2143 2143   2095  
QCISD(T)=FULL         2147   2138       2159     2134 2158 2165 2096 2161 2162   2134 2150 2150   2099 2162
QCISD(TQ) 2206 2062 2062 2041 2196 2196 2187 2204 2204 2192 2197 2197 2203 2183 2189 2198 2144 2180 2194           2147 2180
QCISD(TQ)=FULL         2201   2193       2205     2186 2205 2210 2147 2207 2207           2150 2209
Coupled Cluster CCD 2226 2117 2117 2082 2251 2251 2240 2267 2267 2253 2261 2261 2265 2245 2254 2264 2203 2245 2260   2245 2256 2256   2206 2245
CCSD 2180 2075 2075 2042 2217 2217 2208 2232 2232 2223 2231 2231 2231 2209 2223 2235 2172 2215 2231   2209 2225 2235   2175 2216
CCSD=FULL 2181 2076 2076 2043 2223 2223 2215 2236 2236 2227 2240 2240 2234 2212 2240 2248 2175 2243 2246   2212 2234 2234   2179 2245
CCSD(T) 2070 1995 1993 1970 2154 2154 2145 2165 2165 2158 2163 2163 2162 2144 2153 2165 2104 2144 2160 2153 2144 2156 2156   2108 dnf
CCSD(T)=FULL 2069 1994 1994 1971 2159 2160 2151 2169 2169 2163 2172 2172 2165 2146 2171 2177 2108 2173 2174 2171 2146 2163 2163   2112 2175
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 2248 2432 2230 2390 2265 2265     2428
density functional LSDA 1930 2116 1930 2087 1997 1997      
BLYP 1898 2090 1898 2056 1921 1920      
B1B95 2040 2219 2047 2200 2069 2068      
B3LYP 2002 2190 1997 2153 2029 2028     2214
B3LYPultrafine 2001 2190 1997 2153 2029 2028      
B3PW91 2017 2204 2013 2168 2043 2043      
mPW1PW91 2042 2228 2036 2191 2065 2065      
M06-2X 2112 2283 2106 2255 2110 2110      
PBEPBE 1919 2108 1919 2075 1941 1941     2129
PBEPBEultrafine 1919 2108 1919 2075 1941 1941      
PBE1PBE 2040 2226 2034 2189 2063 2063      
HSEh1PBE 2034 2221 2029 2185 2061 2060      
wB97X-D 2068 2240 2060 2200 2082 2082      
Moller Plesset perturbation MP2 1848 2095 1852 2063 1870 1871     2123
MP2=FULL 1847 2095 1851 2063 1871 1871      
MP3 2103 2285 2106 2249 2138 2139      
MP4 1592 1978 1586 1939 1605 1599      
MP4=FULL 1592 1978 1586 1939 1602 1601      
B2PLYP 1920 2140 1918 2105 1942 1942      
Configuration interaction CID 2061 2278 2060 2242 2089 2089      
CISD 2018 2246 2020 2213 2046 2046      
Quadratic configuration interaction QCISD 1904 2147 1906 2115 1930 1929      
QCISD(T) 1895 2122 1893 2086 1921 1921      
QCISD(TQ) 1986 2175 1983 2140 2010 2010      
Coupled Cluster CCD 2014 2230 2013 2195 2041 2041      
CCSD 1976 2196 1975 2162 2001 2001      
CCSD=FULL 1977 2196 1976 2162 2002 2003      
CCSD(T) 1906 2134 1905 2099 1931 1931      
CCSD(T)=FULL 1906 2134 1905 2099 1932 1933      
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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