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Calculated Frequencies for DCl (Hydrochloric acid-d) 1Σ C∞v

19 07 18 15 43
InChI=1S/ClH/h1H/i/hD INChIKey=VEXZGXHMUGYJMC-DYCDLGHISA-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 PM6 2207

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-pVTZ
hartree fock HF 2419 2044 2260 2098 2285 2280 2279 2226 2255 2265 2259 2244 2258 2251 2252 2244 2250 2251 2249
density functional LSDA 2189 1878 2049 1923 2061 2075 2071 2012 2065 2085     2065 2072   2055 2070    
BLYP 2120 1854 2014 1889   2040 2036 1976 2029 2046     2022 2038   2019      
B1B95 2219   2134 1986 2158 2160 2157 2095 2145 2158     2141 2154   2141      
B3LYP 2199 1914 2087 1954 2110 2114 2111 2052 2099 2115 2114 2090 2095 2107 2104 2089 2106 2103  
B3LYPultrafine         2107                       2109    
B3PW91 2220 1935 2113 1977 2131 2144 2141 2078 2128 2145     2125 2130   2114      
mPW1PW91 2240 1952 2133 1995 2152 2163 2160 2098 2146 2163     2143 2146   2131      
M06-2X     2233   2158           2147R                
PBEPBE 2154 1882 2055 1920 2063 2081 2077 2013 2068 2085 2078   2063 2072   2056 2069    
PBEPBEultrafine         2069                            
PBE1PBE         2153                            
HSEh1PBE   1951     2148   2156             2142          
B97D3                     2914 2063             2090R
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-pVTZ
Moller Plesset perturbation MP2 2304 1923 2175 1971   2237 2232   2215 2202   2199 2206 2191 2188 2168 2183    
MP2=FULL   1922     2186 2243 2238 2117 2212       2211   2184 2172      
MP3         2165                            
MP3=FULL         2164   2224                        
MP4   1867     2143     2066           2160          
B2PLYP         2144                            
B2PLYP=FULLultrafine         2147R               2149R 2144R     2142    
Configuration interaction CID         2170     2101           2194          
CISD   1864     2163                 2190          
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-pVTZ
Quadratic configuration interaction QCISD   1850 1901   2140 2201 2196 2069         2174 2165          
QCISD(T)         2125 2191 2186 2050         2162 2152          
Coupled Cluster CCD   1865     2149 2210 2206 2077         2183 2172          
CCSD         2141 2202 2197 2067         2172 2166          
CCSD(T)         2125 2192 2186 2050     2144   2162 2152          
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-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 2109 2278 2098 2245 2098 2061      
density functional B1B95 1969 2117 1960 2093 1965 1955      
B3LYP 1947 2099 1937 2075 1943 1919      
Moller Plesset perturbation MP2 1985 2180 1968 2141 1990 1944      
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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