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Calculated Frequencies for BrF (Bromine monofluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/BrF/c1-2 INChIKey=MZJUGRUTVANEDW-UHFFFAOYSA-N


Click on an entry for details.
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 836
PM3 874R
PM6 741
composite G2 776R
G3 773R
G3B3 682
G3MP2 773R
G4 687
CBS-Q 772R

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-pVDZ daug-cc-pVTZ
hartree fock HF 887R 738R 786R 720R 776R 776R 768R 735R 735R 800R 767R 744R 751R 776R 781R 772R 777R 780R 772R 777R
density functional LSDA 751 646 714 637 713 713 695 667 667 744     692 701   702        
BLYP 714R 587 652 575 640 641 623 601 601 676 617R 596R 623 630   632 624R   625R 624R
B1B95 782 647 712 644 715 709 696 669 669 736 694R 670R 689 708   709 701R   701R 701R
B3LYP 754 631 690 622 685 685 671 647 647 715 664R 643 668 677 673R 679 676 677 672R 671R
B3LYPultrafine   625R     679R 679R 664R 641R   708R 664R 642R 662R 672R   673R 670   672R 671R
B3PW91 767R 643 704 636 701 701 689 663 663 728 682R 658R 682 694   696 688R   689R 689R
mPW1PW91 908 653 714 648 713 713 700 674 674 739 693R 670R 693 707   707 699R   700R 699R
M06-2X 833R 695R 749R 690R 734 743R 731R 703R 703R 767R 727R 701R 722R 731R   735R 730R   735R 731R
PBEPBE 730R 609 675 598 668 668 652 628 628 699 655 622R 648 659   660 651R   652R 651R
PBEPBEultrafine   599R     660 660R 645R 621R   692R 644R 622R 642R 653R   652R 651R   652R 651R
PBE1PBE 783R 721R 721R 646R 714 709R 696R 668R 668R 737R 694R 671R 688R 703R   702R 701R   702R 702R
HSEh1PBE 780R 649R 717R 641R 704R 704R 697 663R 663R 732R 689R 666R 683R 697R   697R 696R   697R 696R
TPSSh 757R 627R 698R 623R 690 686R 678 647R 647R 713R 672R 650R 667R 682 681R 680R 678R 680R 680R 679R
wB97X-D 779R 657R 722R 651R 708R 708R 696R 668R 668R 734R 694R 673R 690R 699R 701R 705R 697R 699R 704R 698R
B97D3 717R 589R 663R 583R 651R 651R 636R 611R 611R 682R 635R 614R 633R 644R 645R 643R 642R 643R 642R 643R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 785R 620 697 600 685 685 663 644 644 723 678R 643 663 692 697R 681 692 695R 681R 694R
MP2=FULL 785 620 698 601 689 689 668 645 645 734 682R 644R 663 694 701R 684R 701R 696R 684R 707R
MP3         688   688       695 657 666 704         699 713
MP3=FULL   610 688 608 691 691 685 653 653 740 699 658 666 706   701 719   702 726
MP4   577     659       613   645 608 632 663   652 660   651 662
MP4=FULL   577     663       614   650   633 666   655 670   655 678
B2PLYP 774R 623R 694R 610R 684 680R 665 639R 639 712R 665R 639R 660R 680   672R 674R   671R 675R
B2PLYP=FULL 774R 626 694R 610R 685 681R 665 640R 640R 715R 667R 639R 660R 678R   673R 678R   672R 680R
B2PLYP=FULLultrafine 774R 623R 694R 610R 681R 681R 662R 640R 640R 715R 667R 639R 660R 678R   673R 678R   672R 680R
Configuration interaction CID   622 709 619 710     674 674   719   690 733         721 741
CISD   610 701 605 703     668 668   713   682 729         714 736
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   579 668 574 672 672 659 632 632 717 679 636 648 690   680 694   680 697
QCISD(T)         654     609     655 613 624 667   659 671   661 673
QCISD(T)=FULL         658   646       660   625 669 683 664 681 679 664 688
Coupled Cluster CCD   599 684 599 688 688 678 651 651 729 694 655 665 704   698 709   698 712
CCSD         675 675 665 636 636 720 684 641 650 693 706 686 699 706 686 702
CCSD=FULL         680         733 689 642 651 696 710 689 709 708 689 716
CCSD(T)         654 654 642 609 609 699 657 614 623 667 680 662 672 679 662 675
CCSD(T)=FULL         658           662 615 624 670 684 665 682 680 665 691
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-pVDZ 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 692R   699R   689R 701R 775R   776R
ROHF             775    
density functional LSDA             693R    
BLYP             626R   622R
B1B95 623           701R   700R
B3LYP 605   609   600 611 672R   669R
B3LYPultrafine             672R   669R
B3PW91             688R   687R
mPW1PW91             699R   698R
M06-2X             729R   731R
PBEPBE             653R   649R
PBEPBEultrafine             653R   649R
PBE1PBE             702R   700R
HSEh1PBE             697R   695R
TPSSh             679R   678R
wB97X-D 619R   625R   628R 628R 698R   698R
B97D3             644R   641R
Moller Plesset perturbation MP2 579   586   579 587 692R   693R
MP2=FULL             693R   694R
ROMP2             692    
MP3             705   709
MP3=FULL             706   710
MP4             663   663
MP4=FULL             665   665
B2PLYP             677R   674R
B2PLYP=FULL             678R   674R
B2PLYP=FULLultrafine             678R   674R
Configuration interaction CID             734   740
CISD             728   735
Quadratic configuration interaction QCISD             690   693
QCISD(T)             667   670
QCISD(T)=FULL             669   672
Coupled Cluster CCD             704   708
CCSD             693   697
CCSD=FULL             696   699
CCSD(T)             667   671
CCSD(T)=FULL             669   673
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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