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Calculated Frequencies for BeB (Beryllium monoboride) 2Π C∞v

19 07 18 15 43
InChI=1S/B.Be INChIKey=IIAHSYIVJGROSB-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 823
PM3 609
PM6 34
composite G2 774
G3 774
G3B3 614
G4 620
CBS-Q 774

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-pCVTZ daug-cc-pVTZ
hartree fock HF 923 756 756 762 774 774 764 763 763 771   766 762 760 763 759 760 762   7
ROHF   29 29 38 38 38   dnf       235 dnf dnf dnf dnf 5 dnf    
density functional LSDA 843 656 656 659 670 670 664 671 671 675   685 662 669   659 668      
BLYP 773 626 626 628 636 636 634 635 635 641   644 634 634            
B1B95 769 604 604 604 619 619 614 614 614 623   635 614 612   611 611      
B3LYP 772 598 598 598 614 614 610 613 613 620   633 606 614 616 605 613 616    
B3LYPultrafine   597     614 614 610 613       633 605 614   605 613      
B3PW91 786 602 602 604 620 620 616 617 617 624   641 613 617            
mPW1PW91 785 595 595 598 615 615 611 612 612 619   636 608 612   606 611      
M06-2X 756 541 541 584 598 598 595 590 590 600 586R 618 587 588   587 588      
PBEPBE 798 636 636 635 645 645 640 643 643 649   658 638 643   636 641      
PBEPBEultrafine   634     644 644 639 642       657 637 642   636 640      
PBE1PBE 791 600 600 602 619 619 615 616 616 624   640 612 616   610 615      
HSEh1PBE 788 598 598 602 618 618   615 615 622   638 611 615   609 613      
TPSSh   589 589 599 618 618 615 614       641 611 616   609 614      
wB97X-D     539   567   561   564     596 561 564     562      
B97D3   588     627   618   620   623 639   620     620     622R
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-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 884 582 582 586   699 690   678 711   682 664 698 713 665 700 714    
MP2=FULL 886 582 582 587 705 705 696 682 682 725   686 669 747 732 670 761 737    
ROMP2 856 562 562 570 693 693 684 674 674 706   685 663 693   661        
MP3         722   704         683 678 702            
MP3=FULL         726   708         686 683 753            
MP4   651     749       708     697 697 719   688 719      
MP4=FULL   651     753       711       700 766   693 777      
B2PLYP 841 620 620 625 656 656 648 646 646 699   662 638 648   635 648      
B2PLYP=FULL 841 620 620 625 657 657 649 647 647 702   663 639 661   637 663      
B2PLYP=FULLultrafine         709R               639R 661R     663      
Configuration interaction CID   492 492 493 607     577                        
CISD   535 622 626 622     589                        
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-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   539 539 547 626 626 612 594 594 624   594 589 603   581 602      
QCISD(T)         670             633 629 646   621 645      
QCISD(T)=FULL         674   660           633 689 670 625 700 673    
QCISD(TQ)         674   660           636 648 653 626 646 653    
QCISD(TQ)=FULL         677   663           639 689 670 630 697 674    
Coupled Cluster CCD   498 498 497 618 618 605 589 589 627   581 581 607   575 608      
CCSD         615             584 579 596 605 572 595 604    
CCSD=FULL         619             587 583 647 624 576 661 628    
CCSD(T)         666             628 625 642 651 617 641 650 645  
CCSD(T)=FULL         669             633 629 687 668 622 698 671 648  
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-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 746 755 735 751 743 741     8
density functional B3LYP 545 567 544 565 577 576     603
PBEPBE                 632
Moller Plesset perturbation MP2 684 633 539 674 535 538     675
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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