return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for NCl (nitrogen monochloride) 3Σ C∞v

19 07 18 15 43
InChI=1S/ClN/c1-2 INChIKey=FCRWGDJBFPDQPO-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 1043
PM6 1106
composite G2 820
G3 820
G3B3 818
G3MP2 819
G4 822
CBS-Q 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 724 110 541 28 819 820 814 794 794 814 823 802 783 812 817 802 814 818 788 814 816 785 816 814
ROHF 952 704 710 709 843 843 838 820 820 831 836 830 812 830 832 825 830 833 788 814 830 814 816  
density functional LSDA 886 728 762 751 871 871 871 842 842 884     861 879 887 876 882 890 868 886 890 860 886  
BLYP 823 668 681 679 782 782 779 750 750 788 794 765 771 779   784 782   772 782 785 768 784  
B1B95 872 716 716 715 849 849 848 821 821 857 869 836 833 852 858 849 854 860 842 859 861 838 860  
B3LYP 855 682 705 698 818 818 816 788 788 822 830 801 804 815 821 817 818 823 806 819 821 802 820  
B3LYPultrafine   684     817 817 815 788   822 830 801 803 816   816 819   805 819 822 802 819  
B3PW91 869 693 722 713 842 842 840 816 816 848 857 825 827 843   841 843   831 846 848 826 848  
mPW1PW91 878 697 729 716 851 851 849 825 825 856 864 834 836 851   849 852   839 854 856 834 856  
M06-2X 867 701 745 702 823 823 818 797 797 812 847R 807 815 812   816 813   801 817 820 811 816  
PBEPBE 852 691 713 707 824 824 822 794 794 834 842 807 814 826 833 828 829 835 817 831 834 811 833  
PBEPBEultrafine   694     823 823 821 793   833 842 807 812 826   827 829   816 831 834 811 832  
PBE1PBE 883 732 732 722 857 857 855 830 830 863 871 840 842 858   856 859   845 861 863 841 861  
HSEh1PBE 879 765 728 717 853 853 929 826 826 859 866 837 838 941   852 854   841 856 858 837 858  
TPSSh 853 677 702 696 817 816 814 789 789 826 834 800 802 820 826 816 821 828 807 824 825 802 824  
wB97X-D 863 703 734 732 851 851 851 826 827 861 867 835 851 854 859 849 856 860 843 857 858 834 857  
B97D3 813 663 684 675 795 795 793 767 767 805 818 779 784 798 805 799 801 807 788 803 806 783 803 804R
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   940 806 966 851 851 848 832 831 847 860 836 830 848 855 828 846 856 827 847 846 832 822  
MP2=FULL   941 806 967 853 853 850 832 832 859 866 838 831 852 861 828 852 864 829 853 853 834    
ROMP2 893 659 680 663 835 835 831 817 817 828 840 816 809 828 835 802 826 834 810 828 824 811 827  
MP3         823   824       833 809 799 819         796 819 818 800 820  
MP3=FULL   911 781 937 825 825 822 805 805 831 839 810 799 823   798 824   797 823 826 802 823  
MP4   927     820       801   836 806 798 821   797 820   795 822 820 799 822  
MP4=FULL   927     822       801   842   798 826   798 826   796 828 829 801 825  
B2PLYP   696 702 707 830 830 828 802 802 832 843 812 811 828   819 829   813 831 832 810 824  
B2PLYP=FULL   696 702 707 830 830 828 803 803 836 845 813 811 829   819 831   814 832 835 812 832  
B2PLYP=FULLultrafine   698 702 708 830R 830 828 803 803 836 846 813 811R 831R   819 832   814 833 835 811 833  
Configuration interaction CID   846 754 878 824     806     843   798 829         797 829 830 800 829  
CISD   636 696 653 819     800     845   790 828         793 831 832 793 830  
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   598 630 608 806 806 804 784 784 816 836 789 774 816   781 818   779 819 821 777 820  
QCISD(T)         793     771     825 776 761 803   768 804   767 807 809 764 808  
QCISD(T)=FULL         794   793       831   762 809 825 770 813 830 770 815 819 767 813  
QCISD(TQ)         788   788       822   755 799 815 763 801 dnf            
QCISD(TQ)=FULL         791   790       829   757 806 dnf 765 dnf dnf            
Coupled Cluster CCD   866 764 898 818 818 815 799 799 819 834 804 793 819   795 819   791 819 821 794 820  
CCSD         808 808 808 788 788 819 838 792 776 818 832 784 820 835 782 821 825 779 821  
CCSD=FULL         811         832 846 796 778 824 840 786 829 844 785 829 833 783 828  
CCSD(T)         798 798 797 777 777 810 829 782 767 808 823 774 810 824 773 812 814 770 812  
CCSD(T)=FULL         766           836 785 768 814 831 775 818 835 775 819 823 773 816  
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 aug-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 14 824 13 818 22 25     816
ROHF                 832
density functional BLYP                 787
B1B95                 863
B3LYP 716 804 711 805 685 674     823
B3LYPultrafine                 823
B3PW91                 850
mPW1PW91                 857
M06-2X                 822
PBEPBE                 837
PBEPBEultrafine                 836
PBE1PBE                 865
HSEh1PBE                 860
TPSSh                 828
wB97X-D 775 850 763 844 715 699     859
B97D3                 809
Moller Plesset perturbation MP2 991 847 976 844 957 952     850
MP2=FULL                 854
ROMP2                 830
MP3                 822
MP3=FULL                 825
MP4                 826
MP4=FULL                 829
B2PLYP                 835
B2PLYP=FULL                 836
B2PLYP=FULLultrafine                 837
Configuration interaction CID                 832
CISD                 833
Quadratic configuration interaction QCISD                 823
QCISD(T)                 811
QCISD(T)=FULL                 815
QCISD(TQ)                 808
QCISD(TQ)=FULL                 812
Coupled Cluster CCD                 822
CCSD                 824
CCSD=FULL                 830
CCSD(T)                 816
CCSD(T)=FULL                 821
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.
Browse
PreviousNext