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Calculated Frequencies for Li2 (Lithium diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/2Li INChIKey=SMBQBQBNOXIFSF-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
composite G2 340
G3 340
G3B3 342
G4 344
CBS-Q 340

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 409 340 340 339 340 340 337 337 337 342 336 340 337 338 338 337 337 337 338 337 338 338 337
density functional LSDA 381 348 348 338 335 335 334 342 342 343   341 330 341   332 342   341 339 343    
BLYP 364 342 342 332 333 333 332 333 333 333   330 335 332   335       332 333    
B1B95 386 323 323 331 331 331 330 337 337 335   337 329 336   329 337   336 330 338    
B3LYP 380 351 351 342 342 342 341 343 343 344 343 342 344 343 346 343 343 342 343 342 344 344  
B3LYPultrafine         342               343 342   342 343     341 343    
B3PW91 385 341 341 336 336 336 335 337 337 339   337 336 337   336       335 338    
mPW1PW91 388 342 342 337 338 338 337 338 338 340   339 338 338   338 339   338 337 339    
M06-2X 405 377 376 353 348 348 348 346 346 353 371R 349 343 345   342 347     343 347    
PBEPBE 372 337 337 331 331 331 330 331 331 332 331 330 331 330   331 332   330 330 332    
PBEPBEultrafine         331               332 331   332 332     331 332    
PBE1PBE 388 343 343 338 338 338 338 339 339 341   340 338 339   338 340     337 340    
HSEh1PBE 386 344 344 338 338 338   339 339 341   339 338 339   338 340     338 340 338  
TPSSh         332   331     333       332                  
wB97X-D     340   340   339   335     338 339 335     335            
B97D3   301     297   294   306   305 302   308     308           302R
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 388 339 339 331 341 341 339 342 342 342   338 337 341 343 336 341 343 341 339 343 342  
MP2=FULL 389 339 339 332 339 339 337 342 342 348   339 333 341 364 332 339 355 341 341 347 346  
MP3         344                             343 346    
MP3=FULL         342   340                                
MP4   343     344     348 348     339 341 345   340 345   344 345 346 345  
MP4=FULL   343     342       348       337 345   334 343     347 350 350  
B2PLYP=FULLultrafine         341R               340R 343R     343            
Configuration interaction CID   345 345 331 346     350                       346 347    
CISD   340 340 326 342     348                       345 346    
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   340 340 326 342 342 340 348 348 345   332 340 345   339 345   345 345 346    
QCISD(T)         342     348       332 340 343   339 345     345 346 346  
QCISD(T)=FULL                                           349  
Coupled Cluster CCD   345 345 331 346 346 344 350 350 347   337 342 346   341 346     346 347 347  
CCSD         342     348       332 340 345 347 339 345 346   345 346    
CCSD=FULL         340             333 336 345 372 333 344 361   347 350    
CCSD(T)   340     342 343 340 348 348   342 332 340 345 347 339 345 346 345 345 346 346  
CCSD(T)=FULL         340             332 335 345 372 333 343 361   347 349 349  
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 329 328 333 334 336 335     336
density functional B1B95 319 320              
B3LYP 321 323 333 334 343 340     341
PBEPBE                 329
Moller Plesset perturbation MP2 314 328 327 339 330 330     335
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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