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Calculated Frequencies for ScF (Scandium monofluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/FH.Sc/h1H;/q;+1/p-1 INChIKey=IASCHBSZTVAFET-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 PM6 782
composite CBS-Q 767

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 866 861 861 744 791 791 735 760 760 793   721 742 741 737 732 735 735 735
density functional LSDA 799 887 887 788 829 829 767 792 792 827   747 781 764   758 759    
BLYP 776 831 831 736 769 769 700 736 736 768   690 725 705          
B1B95 839   859 752 791 791 726 759 759 791   711 740 729   719 723    
B3LYP 804 852 852 750 787 787 721 755 755 787   707 739 723 719 715 716 716  
B3LYPultrafine   858     793 793 726 761       712 745 729   720 722    
B3PW91 804 854 854 751 791 791 728 757 757 791   713 741 730          
mPW1PW91 812 860 860 755 796 796 733 764 764 796   719 745 735   726 729    
M06-2X 837 863 863 763 800 800 746 769 769 799 736R 726 755 747   739 741    
PBEPBE 780 842 842 744 780 780 717 748 748 780   702 733 720   710 712    
PBEPBEultrafine   850     787 787 724 757       711 740 726   718 719    
PBE1PBE 814   864 758 798 798 735 767 767 798   722 748 738   728 732    
HSEh1PBE 815 864 864 759 798 798   767 767 798   721 749 738   728 731    
TPSSh   848 848 747 786 786 723 752   787   707 737 725   717 720    
wB97X-D     852   793   728   761     712 728 733     729    
B97D3   824     593   695   731   712 683   717     562   595R
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 859 866 866 745 783 783 714 765 765 782   713 741 729 720 711 714 715  
MP2=FULL 855 883 883 753 820 820 740 794 794 826   730 768 761 751 740 756 750  
MP3         770   710         708 732 725          
MP3=FULL         810   739         728 763 758          
MP4   858     775       759     711 735 727   706 711    
MP4=FULL   877     815       797       764 763   735 756    
B2PLYP 821 862 862 752 793 793 726 766 766 792   716 745 732   718 720    
B2PLYP=FULL 820 866 866 754 802 802 732 771 771 804   721 752 741   728 733    
B2PLYP=FULLultrafine         805R               755R 744R     736    
Configuration interaction CID   850 850 733 771     747                      
CISD   851 851 733 773     749                      
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   844 844 725 763 763 701 734 734 767   701 722 719   698 706    
QCISD(T)         766             703 725 722   700 707    
QCISD(T)=FULL         806   734           755 754 743 728 749 743  
QCISD(TQ)         768   705           727 721 715 701 708    
QCISD(TQ)=FULL         809   735               dnf 730      
Coupled Cluster CCD   848 848 729 765 765 704 736 736 769   703 726 722   701 709    
CCSD         765             702 725 721 715 701 708 711  
CCSD=FULL         806             721 756 753 743 731 750 744  
CCSD(T)         767             704 727 722 715 701 708 711  
CCSD(T)=FULL         807             722 757 755 744 730 750 744  
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 686   685   733 718     739
density functional B3LYP 699   695   738 732     720
PBEPBE                 715
Moller Plesset perturbation MP2 673   675   737 709     725
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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