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Calculated Frequencies for LiAl (Lithium Aluminum) 1Σ+ C∞v

19 07 18 15 43
InChI=1S/Al.Li 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 AM1 466R
PM3 376R
PM6 806
composite G2 315R
G3 315R
G3B3 304
G4 304
CBS-Q 315R

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 430R 301R 309R 308R 315R 315R 314R 312R 312R 317R 313R 313R 312R 312R 314R 310R 313R 314R 310R 313R
density functional BLYP 404R 288R 291R 286R 290R 290R 289R 289R 289R 290R 292R 287R 289R 290R   290R 290R   290R 291R
B1B95 420R 308R 308R 303R 306R 306R 306R 305R 305R 307R 308R 305R 305R 306R   305R 307R   305R 307R
B3LYP 415R 300R 304R 300R 304R 304R 303R 303R 303R 304R 305R 302R 302R 304R 306R 304R 304R 306R 304R 305R
B3LYPultrafine   300R     304R 304R 303R 303R   304R 305R 302R 302R 304R   304R 304R   304R 305R
B3PW91 423R 301 306 302 306 306 305 304 304R 306R 306R 304R 304 306   304R 306R   304R 306R
mPW1PW91 426R 304R 309R 305R 309R 309R 308R 307R 307R 309R 308R 308R 307R 309R   307R 309R   307R 309R
M06-2X 421R 288R 311R 309R 310R 310R 309R 311R 311R 309R 311R 310R 309R 311R   308R 311R   308R 311R
PBEPBE 418R 294R 298R 293R 296R 296R 296R 294R 294R 296R 297R 294R 295R 297R   296R 297R   296R 297R
PBEPBEultrafine   294R     296R 296R 296R 294R   296R 297R 294R 295R 297R   296R 297R   296R 297R
PBE1PBE 427R 310R 310R 305R 309R 309R 309R 308R 308R 310R 309R 308R 308R 309R   308R 309R   308R 309R
HSEh1PBE 426R 302R 306R 302R 306R 306R 306R 305R 305R 307R 307R 305R 305R 306R   305R 307R   305R 307R
TPSSh 422R 301R 308R 301R 306R 306R 305R 304R 304R 306R 305R 304R 304R 306R 307R 304R 306R 307R 304R 306R
wB97X-D 439R 321R 326R 327R 330R 330R 329R 332R 332R 331R 332R 330R 328R 330R 331R 329R 330R 331R 328R 330R
B97D3 386R 343R 337R 341R 336R 336R 334R 333R 333R 329R 330R 334R 334R 329R 326R 332R 328R 326R 331R 328R
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 419R 288R 306R 293R 324R 324R 322R 321R 321R 318R 318R 311R 314R 318R 321R 311R 318R 320R 310R 318R
MP2=FULL 420R 288R 306R 293R 326R 326R 323R 322R 322R 324R 317R 311R 314R 322R 338R 310R 322R 352R 310R 323R
MP3         325   323       318 308 314 318         309 318
MP3=FULL   279 302 283 327 327 324 323 323 323 317 307 314 322   309 322   309 323
MP4   273     322       320   315 303 311 315   307 315   306 315
MP4=FULL   273     325       320   314   312 319   306 320   306 320
B2PLYP 419R 297R 307R 299R 312R 312R 311R 311R 311R 310R 311R 307R 308R 310R   308R 310R   308R 310R
B2PLYP=FULL 419R 297R 307R 299R 313R 313R 312R 311R 311R 312R 311R 307R 308R 311R   308R 312R   308R 312R
B2PLYP=FULLultrafine 419R 297R 307R 299R 313R 313R 312R 311R 311R 312R 311R 307R 308R 311R   308R 312R   308R 312R
Configuration interaction CID   275 302 279 324     322     318   315 318         310 319
CISD   276 299 279 321     319     316   312 316         308 316
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   269 294 272 318 318 315 316 316 313 313 297 309 313   305 313   304 314
QCISD(T)         315     314     310 293 306 310   302 311   301 311
QCISD(T)=FULL         318   314       310   306 316 334 302 316 349 301 317
Coupled Cluster CCD   269 297 272 322 322 320 320 320 316 316 302 313 316   308 317   308 317
CCSD         318 318 315 316 316 314 314 298 309 313 316 305 314 316 305 314
CCSD=FULL         321         320 314 298 310 319 337 305 320 351 304 320
CCSD(T)         315 315 314 314 314 311 311 294 306 311 313 302 311 313 301 311
CCSD(T)=FULL         318           310 293 307 316 334 303 317 349 301 317
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 309R 317R 302R 311R 304R 300R     311R
density functional BLYP                 287R
B1B95                 304R
B3LYP 292R 299R 293R 298R 297R 295R     302R
B3LYPultrafine                 302R
B3PW91                 303R
mPW1PW91                 306R
M06-2X                 309R
PBEPBE                 293R
PBEPBEultrafine                 293R
PBE1PBE                 306R
HSEh1PBE                 304R
TPSSh                 303R
wB97X-D 324R 333R 321R 329R 319R 322R     328R
B97D3                 333R
Moller Plesset perturbation MP2 290R 323R 287R 320R 293R 285R     313R
MP2=FULL                 313R
MP3                 312
MP3=FULL                 312
MP4                 309
MP4=FULL                 309
B2PLYP                 307R
B2PLYP=FULL                 307R
B2PLYP=FULLultrafine                 307R
Configuration interaction CID                 313
CISD                 310
Quadratic configuration interaction QCISD                 307
QCISD(T)                 304
QCISD(T)=FULL                 304
Coupled Cluster CCD                 311
CCSD                 307
CCSD=FULL                 309
CCSD(T)                 304
CCSD(T)=FULL                 305
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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