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Calculated Frequencies for SeF (Selenium monofluoride) 2Π C∞v

19 07 18 15 43
InChI=1S/FSe/c1-2 INChIKey=MWHREXSRHFCLNE-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 PM3 601
PM6 737
composite G2 784
G3 762
G3B3 705
G4 717
CBS-Q 748

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 753 752 791 715 784 784 766 706 706 793   729 744 761 763 749 758 761 758
ROHF   755 792 720 784 784 766 706 706     728 744 760 762 748 757 760  
density functional LSDA 752   736 678 744 744 719 681 681 758   680 716 715   709 709    
BLYP 714 617 675 620 677 677 649 626 626 698   613 655 650          
B1B95 781   743 680 744 744 720 681 681 756   683 715 718   709 712    
B3LYP 755 662 718 659 718 718 691 660 660 734   656 692 691 690 684 684 687  
B3LYPultrafine   673     714 714 686 651       652 685 685   676 677    
B3PW91 756 673 729 669 731 731 708 670 670 744   671 703 705          
mPW1PW91 766 684 740 678 740 740 717 678 678 752   682 711 715   707 709    
M06-2X 825 712 767 686 745 745 719 670 670 766 712R 683 709 714   704 707    
PBEPBE 722 636 696 639 699 699 673 645 645 717   637 675 673   668 666    
PBEPBEultrafine   647     694 694 668 635       634 666 666   661 659    
PBE1PBE 769   741 679 742 742 719 679 679 754   683 713 717   708 711    
HSEh1PBE 766 680 737 676 739 739   677 677 751   680 710 712   705 706    
TPSSh   664 720 662 725 725 702 665       664 697 699   692 693    
wB97X-D     759   752   732   678     693 732 722     716    
B97D3   623     690   666   633   654 630   667     660   652R
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 930 700 743 691 726 726 690   656 746   660 695 711 708 688 704 708  
MP2=FULL 930 700 744 691 731 731 697 656 656 762   658 697 713 706 692 716 709  
ROMP2 746   744 645 727 727 692 657 657 748   661 697 713   690      
MP3         732   710         675 700 727          
MP3=FULL         736   716         674 701 729          
MP4   677     704       633     633 674 689   663 678    
MP4=FULL   677     710       634       676 691   668 691    
B2PLYP 767 671 728 654 721 721 688 657 657 737   656 692 697   683 689    
B2PLYP=FULL 767 671 729 655 722 722 691 657 657 741   656 693 697   684 692    
B2PLYP=FULLultrafine         719R               688R 694R     689    
Configuration interaction CID   696 747 680 742     672                      
CISD   681 741 657 736     666                      
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   651 714 622 710 710 682 641 641 739   650 678 706   684 703    
QCISD(T)         704             639 670 694   675 690    
QCISD(T)=FULL         710   683           672 697 696 679 703 699  
QCISD(TQ)         710   686           674 699 702 684 698 dnf  
QCISD(TQ)=FULL         715   692           675 701 dnf 688      
Coupled Cluster CCD   687 736 675 729 729 704 659 659 754   670 697 723   702 721    
CCSD         721             661 688 715 718 695 714 721  
CCSD=FULL         726             660 689 717 718 699 726 723  
CCSD(T)         707             643 673 698 699 679 694 701  
CCSD(T)=FULL         712             642 675 700 700 683 706 703  
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 646   655   660 662     760
density functional B3LYP 605   608   609 612     685
PBEPBE                 665
Moller Plesset perturbation MP2 757   739   705 712     706
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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