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Calculated Frequencies for Si2 (Silicon diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/Si2/c1-2 INChIKey=NTQGILPNLZZOJH-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
semi-empirical AM1 624
PM6 649
composite G4 499

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 daug-cc-pVTZ
hartree fock HF   477 581 507 593 593 591 589   597 593 594 597 574   566       591
density functional LSDA 641     446 482     476                        
BLYP   477 470 480 512 455 455 447     466   457 518            
B3LYP   503 503 446 488 543 541 541   548   544 545 498   491        
B3LYPultrafine                     499           498      
B3PW91   514 514 457 557 557 500 493   561 510   502 560            
mPW1PW91   520     564 508 508 562     519   510 567            
M06-2X     584   579           575R                  
PBEPBE                     483                  
PBE1PBE         565                              
HSEh1PBE   518     561   560             564            
TPSSh         553   552     557       556            
wB97X-D     611   587   586   583     586 586 584     582      
B97D3   485     526   525   525   532 529   531     530     528R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   382 526 415 510 555 553 501   556 557 551 548 519 522 504   522 522  
MP2=FULL   381 525 414 512 558 555 553     559   550   521 505 526   529  
MP3                         503              
MP3=FULL         562   511                          
MP4   381 514 414 499   538 536     538     506   489        
B2PLYP         543                 503            
B2PLYP=FULLultrafine         494R               494R 505R     505      
Configuration interaction CID   496 546 444 574   531 572     543   525 576            
CISD   495 542 441 569 569 527       540   522 572            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   478 531 427 515   551 549     556   544 527   508        
QCISD(T)         543   501 490     509   491 540   522        
Coupled Cluster CCD     537 432 521   561 560     566   551 533   514        
CCSD         557   517 508     529   510 559   541        
CCSD(T)         545 545   492         492 543   525        
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 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 508 572 508 565 515 477     594
density functional B1B95   495              
B3LYP 444 493 444 489 446 420     498
PBEPBE                 540
Moller Plesset perturbation MP2 419 514 418 506 425 385     560
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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