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Calculated Frequencies for SiF (silicon monofluoride) 2Π C∞v

19 07 18 15 43
InChI=1S/FSi/c1-2 INChIKey=ZHPNWZCWUUJAJC-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 1202
PM3 935
PM6 1595
composite G2 919
G3 919
G3B3 867
G3MP2 919
G4 865
CBS-Q 901
molecular mechanics DREIDING 854

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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 987 930 996 817 919 919 872 885 884 914 881 871 867 897 907 847 891 904 900 901 896 891
ROHF   928 996 816 919 919 873 886 885     871 866 897 906 846 891 904 899 900 896  
density functional LSDA 935 854 940 777 877 877 822 840 840 878   817 842 838   797 828   842 841 831  
BLYP 899 808 888 736 830 830 768 789 789 831   764 798 789   747 774   792 792 777  
B1B95 940   957 782 886 881 822 842 842 876   822 833 845   797 834   850 850 840  
B3LYP 934 855 933 771 867 867 807 828 827 865 811 803 829 827 829 784 814 824 830 830 818  
B3LYPultrafine   857     868 868 808 828       804 829 828   784 816   833 832 820  
B3PW91 934 855 935 773 870 870 816 832 832 866   811 832 833   793 824   837 837 827  
mPW1PW91 942 866 945 780 879 879 824 842 841 874   820 839 843   800 833   846 846 837  
M06-2X 966 905 993 798 914 914 857 873 873 907 851R 845 855 871   821 862   874 874 865  
PBEPBE 904 815 897 745 838 838 781 799 799 837 784 778 805 800   761 788   804 804 791  
PBEPBEultrafine   819     840 840 784 802       779 806 803   761 790   807 807 794  
PBE1PBE 944   947 782 879 879 824 842 842 875   820 839 843   800 833   847 847 837  
HSEh1PBE 943 863 944 779 878 878 822 840 840 873   818 838 840   798 830   844 844 834  
TPSSh 928 844 925 770 863 863 810 826 826 860   807 828 827 832 790 818 828 831 830 821  
wB97X-D 947 876 936 776 874 874 830 842 843 863   824 830 833 840 822 822 836 834 836 827  
B97D3   811     828   773   789   782 772   798     788         790R
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 977 888 974 780 886 887 816 859 859 881   823 845 852 853 790 830 845 854 855 834  
MP2=FULL 978 890 976 781 891 891 822 859 859 894   822 848 854 857 795 840 856 855 856 835  
ROMP2 977   975 780 887 887 817 859 859 882   823 846 852   791     855 856 835  
MP3         898   898         848 856 878         880 882 867  
MP3=FULL   905 986 794 903 903 847 876 876 911   848 859 880   819 873   881 882 868  
MP4   860     871     844 843     808 828 841   771 814   843 845 819  
MP4=FULL   862     874       844       832 844   777 826   845 846 821  
B2PLYP 947 865 948 773 875 875 811 839 839 871   810 834 836   786 821   840 840 825  
B2PLYP=FULL 948 865 948 773 876 876 812 839 839 875   810 835 837   787 824   840 840 825  
B2PLYP=FULLultrafine 947 866 949 772 877R 877 813 840 840 876   811 835R 839R   788 825   842 842 826  
Configuration interaction CID   902 983 791 899     875                     881 883 869  
CISD   891 973 784 893     869                     877 879 864  
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   873 957 767 877 877 816 854 853 877   825 835 858   792 841   861 862 845  
QCISD(T)         876     849       818 832 851   787 831   854 855 835  
QCISD(T)=FULL         881   821           835 854 861 792 842 858 856 856 837  
QCISD(TQ)         883   825           840 859 865 798 841 858        
QCISD(TQ)=FULL         890   831           844 862 870 803 852          
Coupled Cluster CCD   897 980 787 893 893 833 869 868 892   839 852 870   808 854   873 875 858  
CCSD         886     861   886   833 844 865 872 802 849 866 867 869 853  
CCSD=FULL         891         900   833 847 868 877 807 859 877 869 870 855  
CCSD(T)         879 879   852     827 822 835 854 859 790 834 851 857 858 839  
CCSD(T)=FULL         883             822 839 857 864 796 845 861 859 860 840  
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ 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 729 850 725 844 788 778     907
density functional B1B95   813              
B3LYP 700   693 dnf   738     831
PBEPBE                 805
wB97X-D 705 814 699 803 755 751      
Moller Plesset perturbation MP2 694 797 690 795 737 735     857
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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