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Calculated Frequencies for LiF (lithium fluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/FH.Li/h1H;/q;+1/p-1 INChIKey=PQXKHYXIUOZZFA-UHFFFAOYSA-M


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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 924
PM6 617
composite G2 1031
G3 1031
G3B3 1007
G3MP2 1031R
G4 992
CBS-Q 1024
molecular mechanics DREIDING 1269

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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1299R 1082 1082 995 1031 1031 928 980 980R 1011 937 906R 1002R 939R 945R 928R 934R 942R 939 981R 936R   925R 932R
density functional LSDA 1146 1043 1043 975 1016 1016 899 973 973 998   887 990 925   903 911   925 967 924      
BLYP 1114 994 994 939 977 977 855 971 939 967 884R 858 963 895   856 875R     939 893   859R 874R
B1B95 1157 1041 1041 963 1004 1000 866 952 952 981 dnf 873 975 905   dnf 890   905 956     dnf 905R
B3LYP 1179 1037 1037 970 1007 1007 884 962 962 992 907 879 986 916 911 886 899 905 917 962 917   886R 900R
B3LYPultrafine   1045     1012 1010 889 964   995R 909R 884 990 919   890 901     962 917   886R 900R
B3PW91 1158 1024 1024 958 995 995 879 950 950 979 901R 869 970 905   880 894R     947 903   879R 893R
mPW1PW91 1172 1037 1037 966 1004 1004 888 958 958 988 909R 878 977 913   887 899   913 953 911   889R 900R
M06-2X 1260 1080 1080 988 1023 1023 909 974 974 1004 940R 903 996 935   909 925     971 932   918R 931R
PBEPBE 1102 995 996 938 976 976 858 937 937 965 883 859 957 894   859 874   894 934 891   862R 875R
PBEPBEultrafine   1003     981 981 863 940   970R 886R 865 963 897   865 877     934 891   862R 875R
PBE1PBE 1179 1041 1041 971 1007 1007 890 961 961 991 912R 881 982 916   891 902     959 914   892R 903R
HSEh1PBE 1178 1039 1039 971 1008 1008 889 961 961 991 911R 879 983 915   890 901     959 913   891R 903R
TPSSh 1134R 1017 1017 953 992 990 873 946 950R 982R 898R 867 965 902 910R 874 888 901R   942 900   876R 891R
wB97X-D 1172R 1015R 1015R 946R 975R 975R 861R 925R 925R 955R 875R 855R 949R 880R 874R 863R 859R 870R         861R 859R
B97D3 1068R 978R 978R 915R 956R 956R 838R 920R 920R 948R 865R 838R 933R 878R 877R 840R 858R 867R         838R 857R
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1208 1058 1058 963 1001 1001 864 960 960 977 884R 872 975 902 898 863 876 884 902 953 899   861R 875R
MP2=FULL 1208 1058 1058 963 1002 1002 902 964 964 978 892R 871 975 912 914 939 892 910   954 903   883R 901R
MP3         1015   1015       912 887 988 923           967 919   889 905
MP3=FULL   1074 1074 976 1017 1017 936 977 977 995 920 886 988 933   977 922     968 923   913 932
MP4   1036     992     954 954   878 869 967 899   854 870   899 945 896   852 869
MP4=FULL   1036     994       959   888   967 910   946 887     947 900   881 898
B2PLYP 1171 1048 1048 972 1010 1009 882 965 965 991 903R 881 986 915   882 896     962 912   881R 894R
B2PLYP=FULL 1171 1048 1048 972 1010 1010 894 966 966 991 906R 881 986 918   906 899     963 914   887R 902R
B2PLYP=FULLultrafine 1166R 1053R 1053R 974R 1012R 1012R 896R 967R 967R 993R 906R 884R 988R 920R   908R 901R         897 887R 902R
Configuration interaction CID   1069 1069 974 1014     971     911   985 922           965 918   888 905
CISD   1062 1062 969 1010     968     908   981 920           962 916   884 901
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1050 1050 959 1000 1000 874 960 960 981 897 877 974 911   873 890   911 953 907   871 888
QCISD(T)         1001     959     892 874 973 907   869 884     952 904   867 883
QCISD(T)=FULL         1003   916       901   974 919 924 960 901 922   954 908   894 911
Coupled Cluster CCD   1068 1068 972 1011 1011 885 968 968 990 905 882 984 917   884 899     963 914   882 898
CCSD         1006 1006 881 964 964 986 901 879 979 914 915 880 895 905   958 911   878 894
CCSD=FULL         1008         987 910 879 979 925 933 969 912 935   959 915   903 922
CCSD(T)   1052     1002 1002 874 960 961 980 892 875 975 909 907 871 885 895 909 953 905   869 884
CCSD(T)=FULL         1004           902 875 975 920 926 962 902 925   955 909   896 913
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 cc-pCVDZ 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 846 850 903 924 931 910     941R
density functional BLYP                 892R
B1B95 808 816             921R
B3LYP 842   869 895 917 892     916R
B3LYPultrafine                 916R
B3PW91                 907R
mPW1PW91                 915R
M06-2X                 938R
PBEPBE                 894R
PBEPBEultrafine                 894R
PBE1PBE                 919R
HSEh1PBE                 917R
TPSSh                 907R
wB97X-D 835R 840R 874R 896R 889R 869R     877R
B97D3                 876R
Moller Plesset perturbation MP2 836 832 866 891 896 876     900R
MP2=FULL                 905R
MP3                 922
MP3=FULL                 927
MP4                 899
MP4=FULL                 904
B2PLYP                 914R
B2PLYP=FULL                 916R
B2PLYP=FULLultrafine                 916R
Configuration interaction CID                 922
CISD                 919
Quadratic configuration interaction QCISD                 910
QCISD(T)                 907
QCISD(T)=FULL                 912
Coupled Cluster CCD                 916
CCSD                 914
CCSD=FULL                 918
CCSD(T)                 908
CCSD(T)=FULL                 913
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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