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Calculated Frequencies for AlI (Aluminum monoiodide) 1Σ+ C∞v

19 07 18 15 43
InChI=1S/Al.HI/h;1H/q+1;/p-1 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 PM6 358

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 386R 264R 328R
density functional BLYP 367R 265R 313R
B1B95 380R 335R 335R
B3LYP 375R 273R 323R
B3LYPultrafine   273R  
B3PW91 381R 281 331
mPW1PW91 384R 283R 334R
M06-2X 389R 286R 334R
PBEPBE 377R 278R 325R
PBEPBEultrafine   278R  
PBE1PBE 385R 335R 335R
HSEh1PBE 384R 282R 332R
TPSSh 380R 279R 330R
wB97X-D 378R 286R 338R
B97D3 365R 267R 314R
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 384R 265R 340R
MP2=FULL 385R 265R 343R
B2PLYP 380R 271R 330R
B2PLYP=FULL 380R 271R 331R
B2PLYP=FULLultrafine 380R 271R 331R
Configuration interaction CID   261 339
CISD   260 339
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   258 339
Coupled Cluster CCD   261 340
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 271R   268R   266R 236R 304R   304R
density functional LSDA             316R    
BLYP             290R   289R
B1B95             312R   312R
B3LYP 273R   271R   271R 248R 300R   299R
B3LYPultrafine             300R   299R
B3PW91             308R   308R
mPW1PW91             311R   312R
M06-2X             308R   308R
PBEPBE             303R   303R
PBEPBEultrafine             303R   303R
PBE1PBE             313R   312R
HSEh1PBE             310R   309R
TPSSh             309R   309R
wB97X-D 288R   285R   284R 270R 311R   312R
B97D3             293R   292R
Moller Plesset perturbation MP2 270R   268R   267R 235R 324R   323R
MP2=FULL             328R   323R
MP3             322    
MP3=FULL             326    
MP4             323    
MP4=FULL             326    
B2PLYP             309R   308R
B2PLYP=FULL             310R   308R
B2PLYP=FULLultrafine             310R   308R
Configuration interaction CID             321   319
CISD             320   319
Quadratic configuration interaction QCISD             321   319
QCISD(T)             321   320
QCISD(T)=FULL             325   320
Coupled Cluster CCD             321   320
CCSD             321   319
CCSD=FULL             325   320
CCSD(T)             322   320
CCSD(T)=FULL             326   321
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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