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Calculated Frequencies for ZnF (Zinc monofluoride) 2Σ C∞v

19 07 18 15 43
InChI=1S/FH.Zn/h1H;/q;+1/p-1 INChIKey=XXLJNWABHZTVSW-UHFFFAOYSA-M


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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 678
PM3 617
PM6 621
composite G2 691
CBS-Q 660

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 293 774 774 652 691 691 627 593 593 701   622 652 651 648 635 642 642 642
ROHF 1022 775 775 654 692 692 628 601 601 703   624 653 652 649 636 643 643  
density functional LSDA 1029 843 843 661 704 704 607 518 518 728   616 648 643   631 634    
BLYP 710 802 802 607 641 642 539 415 415 667   552 590 575   561 562    
B1B95 654   803 636 676 676 594 489 489 694   604 631 625   613 617    
B3LYP 516 807 807 625 662 662 574 451 451 683   583 619 608 603 595 597 596  
B3LYPultrafine   801     672 672 574 459       575 613 602   589 591    
B3PW91 529 800 800 633 670 670 589 476 476 691   596 627 621   608 611    
mPW1PW91 611 802 802 638 676 676 596 489 489 696   603 634 628   615 619    
M06-2X 1517 810 810 654 682 682 626 512 512 694 621R 630 658 650   641 645    
PBEPBE 603 803 803 619 655 655 559 442 442 680   572 605 595   580 583    
PBEPBEultrafine   798     668 668 558 451       561 596 586   572 575    
PBE1PBE 618   804 638 677 677 596 487 487 697   602 633 628   614 618    
HSEh1PBE 616 806 806 637 675 675 594 486 486 696   602 633 627   614 617    
TPSSh 545 804 804 636 672 672 590 472 472 694   597 628 620 617 608 611 610  
wB97X-D 623 800 800 660 692 692 591 463 463 704   608 651 647 639 627 628    
B97D3   759     606   533   385   539 545   559     555   541R
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 dnf 781 781 645 696 696 610 581 581 716   611 653 648 643 623 630 633  
MP2=FULL dnf 775 775 640 685 685 616 578 578 720   608 650 651 643 642 640 638  
ROMP2 960   781 646 697 697 611 586 586 717   612 654 649   623      
MP3         695   696         617 653 652          
MP3=FULL   773 773 642 689 689 625 587 587 715   613 650 652   644 647    
MP4   769     691       583     608 646 645   615 624    
MP4=FULL   764     683       581       647 651   636 637    
B2PLYP 525 798 798 635 675 676 590 512 513 696   598 634 627   607 612    
B2PLYP=FULL dnf 797 797 633 672 672 591 511 511 697   597 633 627   613 615    
B2PLYP=FULLultrafine dnf 790 790 635 679R 679 592 514 514 705   593 630R 624R   610 611    
Configuration interaction CID   780 780 648 698     592                      
CISD   779 779 647 699     592                      
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   772 772 636 689 689 607 584 584 709   608 641 643   618 629    
QCISD(T)         688     583       605 639 641   616 625    
QCISD(T)=FULL         679   609           636 642 637 631 633 633  
QCISD(TQ)         691   611           642 643   622 630    
QCISD(TQ)=FULL         683   615           639     637 dnf    
Coupled Cluster CCD   779 779 645 696 696 618 586 586 713   615 652 650   629 638    
CCSD         693         711   611 646 646 644 624 634 638  
CCSD=FULL         685         716   607 643 647 643 640 642 641  
CCSD(T)         689 689   583       606 641 642 639 618 627 631  
CCSD(T)=FULL         681             602 638 643 639 634 635 635  
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 622   621   625 626     633
ROHF 624   622   627 628      
density functional B3LYP 574   573   559 588     589
PBEPBE                 575
wB97X-D 585   581   576 612      
Moller Plesset perturbation MP2 613   611   601 613     622
ROMP2 613   611   603 615      
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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