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Calculated Frequencies for BSi (Boron silicide) 4Σ C∞v

19 07 18 15 43
InChI=1S/BSi/c1-2 INChIKey=


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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 528
PM3 338
PM6 514
composite G3 867
G3B3 734
G4 740
CBS-Q 867

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 1136 793 880 781 867 867 861 864 864 864 863 861 858 859 862 852 858 862 858
ROHF   814 890 807 879 879 873 877 877   877 874 873 873 876 868 872 876  
density functional LSDA 949 753 753 698 743 743 742 750 750 749 757 750 744 753   744 753    
BLYP 899 653 706 648 692 692 691 698 698 699 707 700 695 704   695 704    
B1B95 965   770 693 757 757 754 759 759 759 763 760 756 760   754 759    
B3LYP 948 686 747 680 734 734 732 739 739 740 747 740 736 743 746 735 743 746  
B3LYPultrafine   687     734 734 732 739   740 747 739 736 743   735 743    
B3PW91 969 701 766 697 755 755 753 758 758 759 764 758 755 761   754 761    
mPW1PW91 982 709 776 705 766 766 763 768 768 770 773 768 765 771   764 771    
M06-2X 1003 651 758 701 770 770 766 773 773 769 792R 772 764 774   762 774    
PBEPBE 929 671 727 671 717 717 716 721 721 723 728 722 719 726   719 726    
PBEPBEultrafine   674     718 718 717 722   723 728 723 721 726   721 726    
PBE1PBE 983   774 703 764 764 762 767 767 768 772 767 764 769   762 769    
HSEh1PBE 980 703 771 700 761 761 758 763 763 765 769 763 760 766   759 766    
TPSSh 960 684 758 693 753 753 751 755 755 756 761 756 752 758 759 751 758 760  
wB97X-D 985 742 794 729 778 778 776 781 781 780 788 782 777 782 786 775 783 786  
B97D3 901 647 701 651 703 703 702 708 708 709 711 709 704 711 710 704 711 710 711R
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 955 729 784 742 777 777 769 768 768 770 771 761 755 763 770 752 762 769  
MP2=FULL 957 728 783 742 781 781 773 770 770 776 775 761 758 775 777 756 782 777  
ROMP2 944   769 703 762 762 754 753 753 750 754 745 732 745   727      
MP3         756   748       752 735 724 742          
MP3=FULL   708 761 722 761 761 753 748 748 757 759 736 728 757   725 765    
MP4   645     712       701   716 692 682 706   680 706    
MP4=FULL   644     718       704   724   686 723   686 731    
B2PLYP 948 692 756 691 747 747 743 748 748 748 752 745 741 747   738 747    
B2PLYP=FULL 949 692 756 691 749 749 745 748 748 751 754 745 742 751   740 753    
B2PLYP=FULLultrafine 948 692 756 691 748R 748 744 748 748 750 753 744 742R 751R   740 752    
Configuration interaction CID   690 775 692 770     762     777   739 767          
CISD   668 773 660 764     758     773   737 764          
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   650 759 638 749 749 746 744 744 749 757 738 722 749   718 748    
QCISD(T)         739     733     738 725 710 730   706 729    
QCISD(T)=FULL         744   740       746   716 746 749 711 754 750  
QCISD(TQ)         743   739       738   713 730 740 707 729    
QCISD(TQ)=FULL         748   dnf       746       749 713 753    
Coupled Cluster CCD   684 760 689 755 755 748 746 746 753 760 737 721 750   718 749    
CCSD         761         757 764 747 731 755 766 727 754 765  
CCSD=FULL         766         767 772 748 736 771 777 733 779 778  
CCSD(T)         743 743 739 737 737 735 741 729 714 734 742 709 732 741  
CCSD(T)=FULL         749           748 730 719 748 751 715 756 752  
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-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 748 841 750 842 794 783     865
density functional B3LYP 663 719 662 717 691 682     749
PBEPBE                 730
wB97X-D 694 753 694 752 744 729      
Moller Plesset perturbation MP2 739 751 723 741 729 730     771
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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