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Calculated Frequencies for SF (Monosulfur monofluoride) 2Π C∞v

19 07 18 15 43
InChI=1S/FS/c1-2 INChIKey=YNAAFGQNGMFIHH-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 1035
PM6 666
composite G3 922
G3B3 838
G3MP2 922
G4 837
CBS-Q 898
molecular mechanics DREIDING 832

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 aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1021 875 930 824 922 922 900 870 871 916 911 898 890 922 922 898 919 920 924 921 925 921 897R 919R
ROHF   884 928 838 921 921 898 870 870   909 898 888 920 920 896 917 918 922 919 923 919 896 917
density functional LSDA 967 810 850 777 860 860 832 804 804 863   824 842 851   837 844   852 847 853 846    
BLYP 912 745 778 716 784 785 754 729 728 788 763R 747 769 776   762 767R   777 770 778 769 760R 767R
B1B95 976 817 871 784 877 870 841 813 813 867 854R 842 845 868   848 dnf   862 863 869 863 dnf 860R
B3LYP 960 796 836 760 838 838 808 782 781 837 814 801 818 827 824 812 820 820 829 821 829 822 810R 820R
B3LYPultrafine   793     837 838 806 782   838R 816R 801 817 828   811 820   829 821 829 822 810R 820R
B3PW91 967 811 851 775 855 855 828 799 799 853 837R 821 834 846   831 841R   848 842 848 842 830R 841R
mPW1PW91 978 823 866 785 867 867 840 811 811 864 848R 833 845 859   842 852   860 855 860 855 841R 854R
M06-2X 1013 863 876 814 885 885 855 826 826 883 871R 846 859 873   857 865   877 869 876 869 867R 873R
PBEPBE 931 773 806 740 813 813 784 757 757 816 794 778 796 807   792 799   809 802 809 801 791R 800R
PBEPBEultrafine   768     814 814 784 757   816R 795R 778 796 807   792 799   809 802 809 801 791R 800R
PBE1PBE 981 869 869 787 870 870 841 814 814 867 851R 836 846 862   844 855   863 857 863 858 844R 856R
HSEh1PBE 978 820 865 782 865 865 837 810 810 863 846R 831 843 857   841 850   858 851 859 852 839R 851R
TPSSh 959R 800 832 766 838 838 811 783 786R 840R 823R 806 817 833 832R 815 827 828R 835 829 836 829 818R 828R
wB97X-D 980R 829R 870R 786R 872R 872R 843R 817R 817R 867R 852R 839R 849R 866R 863R 844R 860R 861R         843R 861R
B97D3 918R 758R 800R 724R 803R 803R 776R 750R 750R 806R 788R 772R 787R 799R 797R 784R 793R 793R         783R 793R
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 aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1061 855 859 911 857 857 817 797 797 853 833R 814 826 853 851 816 839 846 855 842 857 842 815R 840R
MP2=FULL 1061 855 859 910 861 861 820 798 798 864 834R 814 826 856 855 819 846 848 859 849 857 843 819R 851R
ROMP2 972 860 860 743 858 858 818 799 799 855 835 816 827 855   818     857 844 858 844 817 842
MP3         861   861         834 830 872         873 866 875 866    
MP3=FULL         865   838         834 830 873         876 874 876 868    
MP4   830     832     767 767     785 798 827   785 809   830 811 831 811    
MP4=FULL   830     836       768       799 830   789 817   833 820 832 813    
B2PLYP 973 798 845 757 845 845 809 786 786 841 820R 805 819 835   811 825   837 827 838 827 810R 825R
B2PLYP=FULL 973 798 845 757 846 846 810 786 786 844 820R 805 820 836   812 827   838 829 838 827 811R 829R
B2PLYP=FULLultrafine 974R 796R 846R 756R 846R 846R 810R 786R 786R 845R 820R 805R 820R 837R   812R 827R     830   828 811R 829R
Configuration interaction CID   825 868 845 874     822     871   843 887         888 882 890 882 849 881
CID=FULL         862                           861 850 860      
CISD   796 860 783 868     814     866   836 881         883 877 885 877 843 874
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 aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   737 825 680 838 838 807 780 780 839 831 805 804 848   809 839   850 841 852 842 809 840
QCISD(T)         831     766     813 791 793 832   797 821   835 823 836 823 796 821
QCISD(T)=FULL         834   802       816   794 835 839 801 829 834         801 834
QCISD(TQ)         836   807           798 839 843 807 830 839            
QCISD(TQ)=FULL         839   811           799 dnf 846 811 838 dnf            
Coupled Cluster CCD   819 853 856 859 858 828 803 803 860 850 826 827 867   831 858   869 860 870 860 831 859
CCSD         850 850 820 791 792 850 842 817 816 858 862 823 850 860 860 852 861 853 822 851
CCSD=FULL         854         861 845 818 817 861 867 826 858 863 864 861 864 857 826 864
CCSD(T)         834 834 802 771 771 831 819 796 798 837 841 802 827 835 840 829 841 829 802 827
CCSD(T)=FULL         838           821 796 799 840 845 806 835 839 843 837 843 831 806 840
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 aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ 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 757 895 768 892 777 778     928R
ROHF                 926
density functional BLYP                 772R
B1B95 739 840             867R
B3LYP 718 813 721 807 719 721     827R
B3LYPultrafine                 827R
B3PW91                 849R
mPW1PW91                 861R
M06-2X                 881R
PBEPBE                 805R
PBEPBEultrafine                 805R
PBE1PBE                 864R
HSEh1PBE                 858R
TPSSh                 835R
wB97X-D 747R 850R 750R 844R 752R 749R     866R
B97D3                 799R
Moller Plesset perturbation MP2 1031 812 982 810 930 870     854R
MP2=FULL                 855R
ROMP2                 856
B2PLYP                 835R
B2PLYP=FULL                 836R
B2PLYP=FULLultrafine                 836R
Configuration interaction CID                 892
CISD                 886
Quadratic configuration interaction QCISD                 852
QCISD(T)                 835
QCISD(T)=FULL                 837
Coupled Cluster CCD                 871
CCSD                 862
CCSD=FULL                 864
CCSD(T)                 840
CCSD(T)=FULL                 842
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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