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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 |
semi-empirical | AM1 | 1035 |
---|---|---|
PM6 | 666 | |
composite | G3 | 922 |
G3B3 | 838 | |
G3MP2 | 922 | |
G4 | 837 | |
CBS-Q | 898 | |
molecular mechanics | DREIDING | 832 |
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 |
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 |
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