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Calculated Frequencies for BAl (Boron Aluminum) 3Σ C∞v

19 07 18 15 43
InChI=1S/Al.B INChIKey=OLPJLZLFBXJWKN-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 835
PM3 482
PM6 769
composite G2 649
G3 649
G3B3 593
G4 595
CBS-Q 632

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 aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 814 628 692 595 649 649 665 645 645 629   702 675 643 621 630 634 620 639 632 632
ROHF   537 587 539 592 592 568 573 573     564 559 562 563 549 560 562 563 561  
density functional LSDA 867 639 639 595 627 627 620 625 625 629   621 612 622   611 622   623 623  
BLYP 812 556 592 543 577 577 568 573 573 581   570 563 573   561 573   575 574  
B1B95 859   633 569 616 616 dnf 609 609 613   605 597 601   593 600   602 601  
B3LYP 834 564 606 553 593 593 583 587 587 595   583 576 585 587 573 584 586 586 585  
B3LYPultrafine   562     592 592 582 586       582 574 584   571 583   585 585  
B3PW91 857 587 632 578 617 617 609 612 612 616   608 599 607   596 606   609 608  
mPW1PW91 865 596 643 589 628 628 619 622 622 626   618 609 616   605 615   618 617  
M06-2X 859 552 613 550 608 608 593 599 599 607 588R 593 583 591   577 591   592 592  
PBEPBE 845 582 620 571 606 606 599 603 603 607   600 593 601   591 600   602 601  
PBEPBEultrafine   582     606 606 598 602       599 592 600   590 599   602 601  
PBE1PBE 869   643 589 629 629 619 622 622 627   618 609 616   605 615   618 617  
HSEh1PBE 866 593 639 586 626 626 617 620 620 625   616 607 615   604 614   616 615  
TPSSh   590 640 589 626 626 618 621       617 608 616   605 615   618 617  
wB97X-D 870 611 646 593 652 652 636 640 640 646   639 616 631 633 611 630 633 635 634  
B97D3                     584                   584R
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 aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 884 707 762 671 760 760 788 780 780 765   826 805 783 766 773 777 765 782 776  
MP2=FULL 887 709 767 673 762 762 789 781 781 758   828 805 771 763 773 763 767 768 761  
ROMP2 850   627 548 625 625 612 614 614 623   606 595 607   585     608 605  
MP3         773   807         848 829 793         791 785  
MP3=FULL   727 799 685 775 775 807 796 796 764   850 828 778   793 768   775 765  
MP4   744     772       793     848 830 788   794 780   786 780  
MP4=FULL   744     772       792       829 771   791 762   768 759  
B2PLYP 849 553 609 544 596 596 585 586 586 591   582 571 578   564 576   579 578  
B2PLYP=FULL 850 553 609 544 597 597 578 586 586 593   582 572 581   566 581   581 581  
B2PLYP=FULLultrafine 849 552 608 543 596R 596 585 585 585 593   581 571R 580R   565 580   581 581  
Configuration interaction CID   716 800 671 761     780                     774 767  
CISD   691 778 650 731     746                     739 732  
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 aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   663 752 626 700 700 731 709 709 682   783 767 698   713 690   696 688  
QCISD(T)         646     648       700 571 589   646 631   634 630  
QCISD(T)=FULL         649   654           574 634 667 641 635 676 634 635  
QCISD(TQ)         613   586           565 584 593 514 574        
QCISD(TQ)=FULL         618   593           570 598 653 529 606 664      
Coupled Cluster CCD   718 806 672 766 766 801 787 787 760   847 828 783   790 776   781 774  
CCSD         683         666   765 753 680 658 696 672 658 677 670  
CCSD=FULL         685         663   767 747 667 676 689 660 682 664 658  
CCSD(T)         643 643   641       690 572 588 625 562 626 624 630 625  
CCSD(T)=FULL         645             690 575 631 665 631 631 674 632 633  
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 aug-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 635 895 614 693 606 610     634
density functional B3LYP 532 569 531 569 546 550     588
PBEPBE                 603
wB97X-D 549 568 550 465 565 581      
Moller Plesset perturbation MP2 746 893 713 815 701 597     778
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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