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Calculated Frequencies for Te2 (Tellurium diatomic) 3Σg- D∞h

19 07 18 15 43
InChI=1S/Te2/c1-2 INChIKey=JPIIVHIVGGOMMV-UHFFFAOYSA-N


Click on an entry for details.
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 240

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 315R 244R 293R
ROHF   245 292
density functional BLYP 258R 202R 241R
B1B95 284R 273R 273R
B3LYP 274R 215R 258R
B3LYPultrafine   215R  
B3PW91 279R 222 267
mPW1PW91 283R 226R 271R
M06-2X 275R 237R 282R
PBEPBE 268R 211R 255R
PBEPBEultrafine   211R  
PBE1PBE 285R 272R 272R
HSEh1PBE 283R 223R 269R
TPSSh 277R 219R 265R
wB97X-D 287R 235R 279R
B97D3 266R 205R 245R
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2   189R 254R
MP2=FULL   188R 255R
ROMP2 266 251 251
B2PLYP   203R 255R
B2PLYP=FULL   202R 255R
B2PLYP=FULLultrafine   202R 255R
Configuration interaction CID   214 273
CISD   212 272
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   204 264
Coupled Cluster CCD   207 265
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 252R   252R   249R 256R 287R   285R
ROHF             287   285
density functional LSDA             257R    
BLYP             233R   232R
B1B95             264R   263R
B3LYP 222R   222R   220R 228R 250R   249R
B3LYPultrafine             250R   249R
B3PW91             259R   258R
mPW1PW91             263R   262R
M06-2X             273R   272R
PBEPBE             246R   245R
PBEPBEultrafine             246R   245R
PBE1PBE             264R   263R
HSEh1PBE             261R   260R
TPSSh             256R   255R
wB97X-D 237R   237R   241R 251R 270R   269R
B97D3             237R   236R
Moller Plesset perturbation MP2 194R   194R   190R 199R 256R   255R
MP2=FULL             256R   255R
ROMP2             250   249
MP3             261    
MP3=FULL             261    
MP4             249    
MP4=FULL             249    
B2PLYP             249R   248R
B2PLYP=FULL             249R   248R
B2PLYP=FULLultrafine             249R   248R
Configuration interaction CID             277   282
CISD             276   281
Quadratic configuration interaction QCISD             264   263
QCISD(T)             254   251
QCISD(T)=FULL             255   252
Coupled Cluster CCD             267   266
CCSD             265   264
CCSD=FULL             265   264
CCSD(T)             255   252
CCSD(T)=FULL             255   253
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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