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Calculated Frequencies for BrO (Bromine monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/BrO/c1-2 INChIKey=FMSOWMGJJIHFTQ-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 872
PM6 758
composite G2 638
G3 641
G3B3 707
G4 736
CBS-Q 648

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 579R 59R 321R 81R 638R 638R 656R 610R 610R 732R 698R 656R 584R 701R 705R 665R 703R 705R 667R 704R
ROHF   703 732 666 726 726 728 709 709   744 727 712 748 750 739 749 749 740 750
density functional LSDA 790   760 673 782 782 787 743 743 845   769 757 802   786 805      
BLYP 747R 635R 687R 615R 691R 691R 694R 657R 657R 741R 703R 675R 674R 701R   700R 706R   700R 706R
B1B95 798R 732R 732R 649R 749R 749R 757R 712R 712R 806R 770R 736R 724R 768R   757R 772R   758R 773R
B3LYP 778R 659R 707R 631R 717R 717R 723R 683R 683R 772R 735R 705R 697R 732R 736R 727R 738R 738R 727R 738R
B3LYPultrafine   659R     717R 717R 723R 683R   772R 735R 705R 697R 732R   727R 738R   727R 738R
B3PW91 787R 673 724 643 737 737 744 702 702R 792R 757R 725R 714 755   746R 760R   747R 760R
mPW1PW91 794R 677R 726R 644R 740R 740R 747R 705R 705R 796R 762R 728R 717R 760R   749R 764R   750R 765R
M06-2X 828R 682R 717R 656R 752R 752R 762R 712R 712R 806R 771R 736R 720R 770R   758R 775R   759R 776R
PBEPBE 767R 661R 718R 636R 725R 725R 728R 688R 688R 778R 738R 708R 705R 737R   733R 742R   733R 742R
PBEPBEultrafine   661R     725R 725R 728R 688R   778R 738R 708R 705R 737R   733R 742R   733R 742R
PBE1PBE 798R 730R 730R 646R 744R 744R 752R 708R 708R 801R 766R 732R 720R 764R   753R 769R   754R 769R
HSEh1PBE 795R 675R 724R 641R 738R 738R 746R 702R 702R 795R 760R 726R 714R 757R   747R 763R   748R 763R
TPSSh 775R 660R 712R 636R 723R 723R 729R 689R 689R 776R 739R 709R 701R 737R 740R 731R 742R 742R 732R 742R
wB97X-D 794R 678R 730R 648R 751R 751R 759R 714R 714R 808R 774R 738R 725R 770R 773R 758R 775R 775R 759R 775R
B97D3 751R 644R 701R 618R 707R 707R 711R 672R 672R 761R 722R 692R 689R 720R 723R 715R 725R 725R 716R 726R
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 1015R 1007R 927R 1039R 787R 787R 766R 765R 765R 751R 730R 753R 805R 741R 735R 773R 738R 737R 771R 740R
MP2=FULL 1015R 1007R 927R 1041R 784R 784R 764R 765R 765R 765R 732R 753R 803R 739R 735R 771R 738R 737R 768R 746R
ROMP2 798 658 658 576 651 651 646 632 632 703 668 647 641 682   661     662 682
MP3         789   789         746 811 730            
MP3=FULL         784   762         746 809 727            
MP4   961     770       752     737 790 731   761 732      
MP4=FULL   960     767       751       787 730   759 734      
B2PLYP 792R 668R 703R 660R 718R 718R 727R 684R 684R 784R 751R 710R 695R 748R   732R 756R   733R 759R
B2PLYP=FULL 792R 668R 703R 660R 719R 719R 728R 685R 685R 791R 753R 710R 695R 748R   733R 760R   734R 763R
B2PLYP=FULLultrafine 792R 668R 703R 660R 719R 719R 728R 685R 685R 791R 753R 710R 695R 748R   733R 760R   734R 763R
Configuration interaction CID   932 877 909 765     745     726   781 735         755 737
CISD   689 782 594 717     700     722   725 730         726 736
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   595 659 581 678 678 682 655 655 755 728 678 661 731   703 739   706 742
QCISD(T)         639     614     706 646 615 707   672 719   674 722
QCISD(T)=FULL         644   655       712   615 711 724 675 729 735 678 740
Coupled Cluster CCD   950 900 940 777 777 756 757 757 736 720 739 798 729   766 727   763 729
CCSD         672 672 682 648 648 757 729 676 652 729 741 702 740 748 704 743
CCSD=FULL         676         775 735 677 654 733 745 705 749 754 708 759
CCSD(T)         661 660 671 635 635 748 719 665 638 719 731 692 730 741 694 734
CCSD(T)=FULL         665           724 665 639 723 735 dnf 739 744 698 752
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 1R   1R   1R 1R 694R   702R
ROHF             748   749
density functional LSDA             791R    
BLYP             700R   703R
B1B95             766R   772R
B3LYP 626R   628R   619R 634R 730R   735R
B3LYPultrafine             730R   735R
B3PW91             752R   758R
mPW1PW91             756R   763R
M06-2X             766R   774R
PBEPBE             735R   740R
PBEPBEultrafine             735R   740R
PBE1PBE             762R   767R
HSEh1PBE             754R   761R
TPSSh             735R   740R
wB97X-D 646R   650R   638R 654R 767R   772R
B97D3             718R   723R
Moller Plesset perturbation MP2 1040R   1040R   1024R 1051R 749R   744R
MP2=FULL             746R   738R
ROMP2             682   683
MP3             739    
MP3=FULL             736    
MP4             738    
MP4=FULL             736    
B2PLYP             745R   753R
B2PLYP=FULL             746R   752R
B2PLYP=FULLultrafine             746R   752R
Configuration interaction CID             741   740
CISD             733   736
Quadratic configuration interaction QCISD             730   736
QCISD(T)             704   714
QCISD(T)=FULL             707   714
Coupled Cluster CCD             737   732
CCSD             727   736
CCSD=FULL             730   736
CCSD(T)             717   726
CCSD(T)=FULL             719   726
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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