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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 | 968 |
---|---|---|
PM6 | 1111 | |
composite | G2 | 976 |
G3 | 976 | |
G3B3 | 929 | |
CBS-Q | 962 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 816 | 938 | 938 | 872 | 976 | 976 | 975 | 982 | 982 | 988 | 958 | 962 | 991 | 992 | 953 | 987 | 990 | 988 | |
ROHF | 938 | 938 | 872 | 976 | 976 | 975 | 982 | 982 | 958 | 962 | 991 | 992 | 953 | 987 | 990 | |||||
density functional | LSDA | 919 | 924 | 924 | 867 | 933 | 933 | 934 | 945 | 945 | 941 | 919 | 926 | 952 | 919 | 947 | ||||
BLYP | 872 | 881 | 881 | 829 | 891 | 891 | 892 | 904 | 904 | 902 | 878 | 892 | 910 | |||||||
B1B95 | 888 | 920 | 920 | 859 | 928 | 928 | dnf | 937 | 937 | 942 | 910 | 921 | 944 | 530 | 939 | |||||
B3LYP | 891 | 913 | 913 | 858 | 929 | 929 | 929 | 939 | 939 | 939 | 915 | 927 | 947 | 948 | 917 | 942 | 944 | |||
B3LYPultrafine | 929 | 927 | 947 | 918 | 942 | |||||||||||||||
B3PW91 | 899 | 919 | 919 | 861 | 933 | 933 | 933 | 940 | 940 | 943 | 918 | 926 | 950 | |||||||
mPW1PW91 | 903 | 925 | 925 | 866 | 940 | 940 | 940 | 948 | 948 | 952 | 925 | 933 | 956 | 924 | 951 | |||||
M06-2X | 896 | 928 | 928 | 856 | 934 | 934 | 933 | 930 | 930 | 938 | 950R | 913 | 928 | 947 | 918 | 941 | ||||
PBEPBE | 888 | 892 | 892 | 836 | 900 | 900 | 901 | 910 | 910 | 910 | 888 | 896 | 920 | 887 | 914 | |||||
PBEPBEultrafine | 900 | 897 | 921 | 888 | 915 | |||||||||||||||
PBE1PBE | 903 | 924 | 924 | 865 | 939 | 939 | 939 | 948 | 948 | 950 | 925 | 931 | 956 | 922 | 952 | |||||
HSEh1PBE | 900 | 1112 | 921 | 863 | 937 | 937 | 946 | 946 | 948 | 923 | 930 | 1118 | 921 | 950 | ||||||
TPSSh | 1112 | 1105 | 1119 | 1111 | ||||||||||||||||
wB97X-D | 884 | 907 | 905 | 921 | 916 | 905 | 927 | 922 | ||||||||||||
B97D3 | 792 | 817 | 818 | 812 | 832 | 804 | 829 | 825 | 828R | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 885 | 936 | 936 | 869 | 1081 | 960 | 955 | 1066 | 961 | 967 | 939 | 942 | 971 | 976 | 915 | 961 | 971 | ||
MP2=FULL | 885 | 936 | 936 | 869 | 964 | 964 | 958 | 962 | 962 | 966 | 941 | 943 | 998 | 991 | 911 | 987 | 987 | |||
ROMP2 | 930 | 949 | 949 | 879 | 967 | 967 | 962 | 969 | 969 | 970 | 945 | 949 | 972 | 919 | ||||||
MP3 | 948 | |||||||||||||||||||
MP3=FULL | 1087 | 1066 | ||||||||||||||||||
MP4 | 889 | 931 | 930 | 901 | 908 | 944 | 877 | 934 | ||||||||||||
MP4=FULL | 889 | 936 | 932 | 909 | 977 | 873 | 966 | |||||||||||||
B2PLYP | 940 | |||||||||||||||||||
B2PLYP=FULLultrafine | 941R | 931R | 961R | 954 | ||||||||||||||||
Configuration interaction | CID | 887 | 887 | 819 | 944 | 948 | ||||||||||||||
CISD | 864 | 864 | 796 | 931 | 933 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 848 | 848 | 781 | 915 | 915 | 911 | 915 | 915 | 930 | 884 | 891 | 935 | 864 | 927 | |||||
QCISD(T) | 905 | 873 | 879 | 924 | 851 | 915 | ||||||||||||||
Coupled Cluster | CCD | 880 | 880 | 811 | 935 | 935 | 932 | 937 | 937 | 949 | 905 | 914 | 954 | 886 | 946 | |||||
CCSD | 918 | 888 | 895 | 939 | 950 | 869 | 931 | 947 | ||||||||||||
CCSD=FULL | 923 | 891 | 897 | 973 | 968 | 866 | 964 | 964 | ||||||||||||
CCSD(T) | 907 | 876 | 882 | 926 | 936 | 854 | 918 | 932 | ||||||||||||
CCSD(T)=FULL | 912 | 879 | 884 | 961 | 955 | 852 | 951 | 951 | ||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 859 | 971 | 843 | 973 | 855 | 854 | 980 | ||
density functional | B3LYP | 837 | 921 | 837 | 920 | 849 | 847 | 933 | ||
PBEPBE | 905 | |||||||||
Moller Plesset perturbation | MP2 | 852 | 938 | 847 | 950 | 859 | 858 | 959 |
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