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Calculated Frequencies for ClF (Chlorine monofluoride) 1Σ+ C∞v

19 07 18 15 43
InChI=1S/ClF/c1-2 INChIKey=OMRRUNXAWXNVFW-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 1082
PM6 864
composite G2 915
G3 915
G3B3 785
G3MP2 915
G4 791
CBS-Q 888
molecular mechanics DREIDING 819

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1033 863 884 848 915 915 906 863 863 905 912 903 878 916 918 906 918 918 877 917 880 918 918
ROHF   863 885 847 914 914 906 863 863   912 903 878 916 918 906 918 918     880 918  
density functional LSDA 880 752 776 745 809 809 794 754 754 822     788 814   806     791 815 788 816  
BLYP 824 682 706 677 727 727 712 680 679 740 726 705 711 730   726 730   712 731 710 732  
B1B95 890 758 792 746 822 815 804 765 765 818 dnf 803 792 824   820 824   797 824 798 825  
B3LYP 880 738 758 729 785 785 772 735 735 791 783 764 763 787 787 782 787 786 764 788 763 789  
B3LYPultrafine   734     781 782 769 731   789 783 762 761 784   781 785       761 787  
B3PW91 887 755 777 744 806 806 795 756 756 811 807 788 782 810   804 811   783 811 782 812  
mPW1PW91 902 770 792 757 821 821 809 770 770 824 821 803 796 825   818 825   796 825 796 826  
M06-2X 953 805 840 806 865 866 854 815 815 861 856R 844 842 860   865 861   843 858 844 859  
PBEPBE 842 710 739 701 762 762 747 711 711 773 763 741 741 767   761 767   743 769 741 770  
PBEPBEultrafine   708     756 757 742 704   769 763 735 737 763   757 762       737 766  
PBE1PBE 906 795 795 759 824 824 812 773 773 827 824 806 798 828   821 828       799 830  
HSEh1PBE 904 767 789 754 818 818 806 766 766 821 818 799 793 821   815 822   793 823 793 824  
TPSSh 868 736 766 728 790 790 779 742 742 796 791 773 767 795 795 790 795 794     768 797  
wB97X-D 902 786 799 779 818 818 808 767 767 823 817 798 808 818 819 816 819 819     796 822  
B97D3 821 697 722 687 748 748 734 697 696 760 754 729 726 757 758 747 757 757     726 761 753R
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 908 712 758 693 802 802 779 734 734 798 795 769 759 804 808 781 799 807 723 806 762 807  
MP2=FULL 908 712 758 693 804 804 781 736 735 805 798 771 759 808 812 783 806 811   810 763 809  
MP3         803   803       811 785 760 816           817 764 819  
MP3=FULL   694 746 695 805 805 796 745 745 807 815 787 761 820   799 824       765 821  
MP4   647     768     691 691   756 728 718 769   745 761   723 771 720 774  
MP4=FULL   647     770       693   760   719 773   747 770       722 775  
B2PLYP 893 726 757 711 790 790 771 731 731 791 783 763 759 790   778 787   761 792 760 793  
B2PLYP=FULL 893 727 757 711 790 790 772 731 731 793 784 763 759 791   778 789       760 792  
B2PLYP=FULLultrafine 893 723 755 710 789R 789 770 730 730 792 783 762 758R 790R   777 788       760 792  
Configuration interaction CID   710 775 712 832     778     848   794 853           854 797 856  
CISD   697 765 695 824     768     842   784 847         787 848 788 850  
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   653 720 655 786 786 773 721 721 790 795 762 740 801   778 802   744 804 743 805  
QCISD(T)         760     687     765 731 708 771   751 771   713 774 710 777  
QCISD(T)=FULL         764   750       768   708 776 787 753 779 787     712 778  
QCISD(TQ)         756   746       763   702 768 780 748 769 780          
QCISD(TQ)=FULL         759   748       767   702 773 785 751 778 dnf          
Coupled Cluster CCD   677 739 684 802 802 792 742 742 803 813 782 760 818   798 819   763 819 763 821  
CCSD         789 789 778 724 724 792 800 767 742 805 817 784 807 817 746 807 746 809  
CCSD=FULL         792         800 805 769 743 810 822 786 815 823     749 813  
CCSD(T)   623     760 760 749 687 687 762 766 732 708 772 784 753 772 783 713 776 711 777  
CCSD(T)=FULL         764           770 734 708 777 788 755 781 789 713 780 713 778  
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ 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         797 787     917
ROHF                 917
density functional BLYP                 727
B1B95 733 814             822
B3LYP         695 691     785
B3LYPultrafine                 785
B3PW91                 809
mPW1PW91                 823
M06-2X                 857
PBEPBE                 765
PBEPBEultrafine                 765
PBE1PBE                 826
HSEh1PBE                 820
TPSSh                 794
wB97X-D 751 826 753 823 732 734     819
B97D3                 757
Moller Plesset perturbation MP2 667 781     653 648     803
MP2=FULL                 804
MP3                 818
MP3=FULL                 819
MP4                 768
MP4=FULL                 768
B2PLYP                 789
B2PLYP=FULL                 789
B2PLYP=FULLultrafine                 788
Configuration interaction CID                 855
CISD                 848
Quadratic configuration interaction QCISD                 803
QCISD(T)                 772
QCISD(T)=FULL                 774
QCISD(TQ)                 770
QCISD(TQ)=FULL                 772
Coupled Cluster CCD                 819
CCSD                 807
CCSD=FULL                 810
CCSD(T)                 774
CCSD(T)=FULL                 777
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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