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Calculated Frequencies for BGa (Boron Gallium) 3Σ C∞v

19 07 18 15 43
InChI=1S/B.Ga INChIKey=RFZDQLXPTPBDCM-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 PM3 911
PM6 784
composite G3B3 545
G4 518
CBS-Q 584

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-pVTZ
hartree fock HF 759 525 560 589 616 616 625 554 554 574   545 549 546 550 545 545 550 545
ROHF   470 499 505 547 547 548 489 489     485 489 484 484 479 482 483  
density functional LSDA 1569   556 580 602 602 619 560 560 563   558 555 562   553 561    
BLYP 1525 492 505 522 550 550 561 502 502 523   498 494 503   492 501    
B1B95 1545   529 546 579 579 dnf 532 532 548   527 531 528   528 526    
B3LYP 1561 494 517 529 561 561 572 513 513 533   509 508 512 511 505 511 510  
B3LYPultrafine   495     562 562 575 511       508 504 511   501 509    
B3PW91 1541 502 534 549 578 578 591 534 534 546   530 530 532   528 530    
mPW1PW91 1534 505 537 555 582 582 595 537 537 548   534 534 534   531 533    
M06-2X 1615 488 535 516 574 574 588 529 529 539 536R 526 528 519   523 518    
PBEPBE dnf 507 533 549 577 577 590 534 534 547   530 530 533   528 531    
PBEPBEultrafine   513     581 581 595 534       531 529 534   526 533    
PBE1PBE 1536   539 556 584 584 597 539 539 551   536 536 536   533 535    
HSEh1PBE 1543 505 538 554 582 582 595 538 538 550   535 535 535   532 534    
TPSSh 1514 508 535 551 578 578 591 535 535 547   531 532 533 531 530 532 531  
wB97X-D 639 512 540 554 578 578 589 530 530 544   534 527 530 526 522 528 525  
B97D3                     514               509R
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-pVTZ
Moller Plesset perturbation MP2 711 522 574 579 607 607 615 557 557 575   569 557 587 577 547 587 578  
MP2=FULL 708 523 576 578 607 607 616 569 569 580   568 561 615 604 553 617 613  
ROMP2 1494   546 527 583 583 591 534 534 560   543 536 569   527      
MP3         588             544              
MP3=FULL   506 560 558 586 586 594 539 539 565   541 536 583   525 584    
MP4   495     576       526     541 522 560   507 557    
MP4=FULL   495     574       540       527 589   513 589    
B2PLYP dnf 493 528 525 564 564 573 517 517 542   518 517 526   513 525    
B2PLYP=FULL dnf 493 529 525 564 564 574 521 521 545   518 518 535   515 534    
B2PLYP=FULLultrafine dnf 490 525 524 564R 564 575 519 519 544   517 515R 534R   512 534    
Configuration interaction CID   502 553 558 585     532                      
CISD   496 545 542 575     524                      
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-pVTZ
Quadratic configuration interaction QCISD   484 522 525 563 563 572 511 511 544   519 510 543   501 544    
QCISD(T)         560     511       519 509 545   500 544    
QCISD(T)=FULL         563   574           514 574 564 506 574 569  
QCISD(TQ)         554   567           503 538 532 495 536 dnf  
QCISD(TQ)=FULL         558   571           507 565 dnf 500 dnf dnf  
Coupled Cluster CCD   499 549 553 579 579 585 526 526 552   535 522 553   508 553    
CCSD         563         543   519 511 541   501 542 537  
CCSD=FULL         564         552   518 514 567 560 506 570 568  
CCSD(T)         561 561   514       521 512 546   503 544 538  
CCSD(T)=FULL         563             520 516 576 564 508 572 568  
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-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 537   536   517 496     548
density functional B3LYP 496   495   481 467     513
PBEPBE                 533
wB97X-D 521   518   488 491      
Moller Plesset perturbation MP2 552   555   507 479     569
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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