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Calculated Frequencies for AsH (Arsenic monohydride) 3Σ C∞v

19 07 18 15 43
InChI=1S/AsH/h1H INChIKey=UIESIEAPEWREMY-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 dnf
PM3 2218R
PM6 2282
composite G2 2252R
G3 2295R
G3B3 2161
G3MP2 2295R
G4 2163
CBS-Q 2241R

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-pVDZ daug-cc-pVTZ
hartree fock HF 2602R 2088R 2286R 2190R 2252R 2383R 2371R 2249R 2286R 2326R 2287R 2287 2290R 2283R 2286R 2289R 2283R 2286R 2288R 2283R
ROHF   2088R 2286R   2252R 2383R 2274R 2249R 2286R   2287 2286 2290R 2283R 2286R 2289R 2283R 2286R 2290 2283
density functional LSDA 2305 2179 2179 2081 2127 2238 2221 2140 2159 2203     2163 2149   2165 2150      
BLYP 2233 1963 2116 2018 2056 2170 2149 2068 2101 2148 2060R 2053R 2087 2090   2052R 2056R   2052R 2057R
B1B95 2365 2216 2216 2131 2176 2176 2266 2172 2197 2239 2178R 2168R 2202 2192   2204 2193   2173R 2173R
B3LYP 2334 2040 2192 2095 2138 2246 2229 2141 2165 2209 2136R 2155 2167 2159 2163 2168 2160 2163 2128R 2131R
B3LYPultrafine   1990R     2099 2215R 2199R 2100R   2174R 2136R 2128R 2127R 2129R   2129R 2133   2128R 2131R
B3PW91 2345 2044 2206 2112 2161 2266 2252 2166 2187 2228 2159R 2155R 2195 2179   2157R 2155R   2156R 2154R
mPW1PW91 2371 2058 2223 2129 2178 2284 2270 2178 2204 2244 2178R 2174R 2211 2196   2211 2195   2176R 2172R
M06-2X 2456R 2042R 2201R 2131R 2155 2304R 2291R 2177R 2207R 2256R 2220R 2186R 2214R 2202R   2217R 2203R   2216R 2204R
PBEPBE 2249 1971 2141 2042 2094 2203 2188 2104 2131 2178 2089R 2085R 2129 2120   2131 2121   2088R 2085R
PBEPBEultrafine   1946R     2060R 2160R 2144R 2062R   2129R 2089R 2085R 2087R 2084R   2088R 2085R   2088R 2085R
PBE1PBE 2408R 2170R 2170R 2088R 2176 2140R 2248R 2142R 2170R 2213R 2174R 2170R 2173R 2168R   2174R 2169R   2173R 2169R
HSEh1PBE 2394R 2004R 2168R 2082R 2134R 2254R 2260 2137R 2164R 2207R 2170R 2165R 2167R 2164R   2168R 2164R   2167R 2164R
TPSSh 2394R 1992R 2159R 2078R 2174 2250R 2257 2129R 2155R 2200R 2162R 2156R 2159R 2180 2158R 2160R 2158R 2158R 2159R 2158R
wB97X-D 2430R 2039R 2195R 2110R 2156R 2276R 2263R 2159R 2186R 2224R 2193R 2186R 2188R 2187R 2189R 2189R 2188R 2189R 2188R 2188R
B97D3 2284R 1934R 2073R 1988R 2040R 2150R 2130R 2040R 2066R 2114R 2081R 2072R 2069R 2075R 2078R 2071R 2077R 2078R 2071R 2077R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2498 2038 2204 2122 2158 2322 2307 2141 2231 2289 2222R 2243 2240 2284 2277 2227 2274 2277 2223R 2291R
MP2=FULL 2497 2038 2204 2122 2164 2333 2319 2146 2238 2333 2236R 2226R 2250 2312 2363 2238 2302 2381 2232R 2326R
ROMP2 2506 2229 2229 2126 2182 2340 2326 2165 2250 2305 2238 2263 2258 2299   2244     2241 2306
MP3         2111   2288                          
MP3=FULL         2115   2281                          
MP4   1963     2080       2171         2226            
B2PLYP   2010R 2176R 2086R 2157 2268R 2263 2129R 2175 2227R 2179R 2179R 2179R 2193R   2174R 2191R   2173R 2196R
B2PLYP=FULL   2042 2177R 2086R 2160 2272R 2269 2131R 2179R 2240R 2184R 2176R 2182R 2201R   2177R 2199R   2176R 2205R
B2PLYP=FULLultrafine   2010R 2177R 2086R 2136R 2272R 2253R 2131R 2179R 2240R 2184R 2176R 2182R 2201R   2177R 2198   2176R 2205R
Configuration interaction CID   1952 2138 2037 2090     2070     2185   2195 2252         2183 2260
CISD   1909 2128 1991 2079     2060     2176   2186 2246         2176 2255
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1899 2105 1982 2061 2241 2226 2041 2161 2236 2159 2164 2167 2221   2156 2213   2156 2225
QCISD(T)         2046     2022     2140 2149 2155 2204   2143 2196   2141 2211
QCISD(T)=FULL         2051   2228       2153   dnf 2229 2272 2154 2221 2289 2151 2242
Coupled Cluster CCD   1947 2118 2032 2075 2254 2239 2053 2173 2247 2170 2176 2179 2230   2167 2222   2166 2234
CCSD         2063 2243 2227 2042 2163 2235 2160 2165 2168 2221 2219 2160 2211 2219 2157 2226
CCSD=FULL         2069         2274 2176 2156 2180 2244 2291 2170 2241 2308 2166 2261
CCSD(T)         2046 2228 2212 2023 2148 2220 2140 2149 2156 2204 2201 2144 2196 2202 2141 2211
CCSD(T)=FULL         2357           2153 2138 dnf 2228 2271 2155 2220 2283 2151 2242
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-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 2125R   2171R   2127R 2143R 2269R   2277R
ROHF             2270   2277
density functional LSDA             2097R    
BLYP             2039R   2056R
B1B95             2152R   2169R
B3LYP 2018   2039   2033 2048 2114R   2130R
B3LYPultrafine             2114R   2130R
B3PW91             2135R   2154R
mPW1PW91             2156R   2172R
M06-2X             2180R   2194R
PBEPBE             2070R   2086R
PBEPBEultrafine             2070R   2086R
PBE1PBE             2152R   2169R
HSEh1PBE             2148R   2164R
TPSSh             2137R   2156R
wB97X-D 2077R   2105R   2078R 2102R 2172R   2186R
B97D3             2055R   2078R
Moller Plesset perturbation MP2 2068   2109   2080 2090 2279R   2233R
MP2=FULL             2302R   2216R
ROMP2             2295   2253
MP3             2239    
MP3=FULL             2260    
MP4             2222    
MP4=FULL             2244    
B2PLYP             2177R   2178R
B2PLYP=FULL             2184R   2174R
B2PLYP=FULLultrafine             2184R   2174R
Configuration interaction CID             2246   2219
CISD             2240   2214
Quadratic configuration interaction QCISD             2213   2171
QCISD(T)             2200   2156
QCISD(T)=FULL             2220   2142
Coupled Cluster CCD             2223   2181
CCSD             2213   2171
CCSD=FULL             2234   2159
CCSD(T)             2199   2161
CCSD(T)=FULL             2219   2142
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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