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Calculated Frequencies for TeH (Telluryl radical) 2Π C∞v

19 07 18 15 43
InChI=1S/HTe/h1H INChIKey=


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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 PM3 1883R
PM6 2012

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 2538R 2136R 2224R
ROHF   2149 2229
density functional BLYP 2237R 1917R 2003R
B1B95 2350R 2139R 2139R
B3LYP 2322R 1997R 2087R
B3LYPultrafine   1997R  
B3PW91 2335R 2018 2112
mPW1PW91 2353R 2039R 2133R
M06-2X 2504R 2067R 2126R
PBEPBE 2260R 1947R 2042R
PBEPBEultrafine   1947R  
PBE1PBE 2356R 2131R 2131R
HSEh1PBE 2349R 2025R 2122R
TPSSh 2358R 2020R 2115R
wB97X-D 2320R 2070R 2160R
B97D3 2231R 1935R 2028R
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 2429R 2052R 2137R
MP2=FULL 2429R 2052R 2137R
ROMP2 2429 2143 2143
B2PLYP 2376R 2024R 2116R
B2PLYP=FULL 2376R 2024R 2116R
B2PLYP=FULLultrafine 2376R 2024R 2116R
Configuration interaction CID   1960 2081
CISD   1928 2069
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   1916 2038
Coupled Cluster CCD   1952 2055
STO-3G 3-21G 3-21G*

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 2109R   2150R   2154R 2203R 2251R   2255R
ROHF             2257   2259
density functional LSDA             2098R    
BLYP             2030R   2034R
B1B95             2155R   2158R
B3LYP 1983R   2006R   2037R 2090R 2112R   2115R
B3LYPultrafine             2112R   2115R
B3PW91             2136R   2138R
mPW1PW91             2155R   2157R
M06-2X             2159R   2160R
PBEPBE             2063R   2066R
PBEPBEultrafine             2063R   2066R
PBE1PBE             2151R   2154R
HSEh1PBE             2143R   2145R
TPSSh             2132R   2136R
wB97X-D 2003R   2039R   2076R 2122R 2170R   2174R
B97D3             2046R   2048R
Moller Plesset perturbation MP2 2024R   2062R   2072R 2113R 2231R   2240R
MP2=FULL             2239R   2261R
ROMP2             2234   2246
MP3             2198    
MP3=FULL             2209    
MP4             2173    
MP4=FULL             2181    
B2PLYP             2162R   2166R
B2PLYP=FULL             2164R   2169R
B2PLYP=FULLultrafine             2164R   2169R
Configuration interaction CID             2208   2253
CISD             2201   2249
Quadratic configuration interaction QCISD             2166   2180
QCISD(T)             2150   2156
QCISD(T)=FULL             2158   2177
Coupled Cluster CCD             2181   2193
CCSD             2167   2182
CCSD=FULL             2174   2201
CCSD(T)             2150   2156
CCSD(T)=FULL             2158   2177
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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