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Calculated Frequencies for F2 (Fluorine diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/F2/c1-2 INChIKey=PXGOKWXKJXAPGV-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 1364
PM6 908
composite G2 1245
G3 1245
G3B3 1063
G3MP2 1245
G4 1074
CBS-Q 1177
molecular mechanics DREIDING 932

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) 6-311+G(3df,2pd) 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 cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1677 1295 1295 1141 1245 1245 1232 1212 1212 1267 1266 1266 1267 1181 1267 1264 1217 1271 1266 1267 1180 1270 1264 1253 1220R 1271R
density functional LSDA 1399 1121 1121 1011 1088 1088 1058 1001 1001 1103 1059 1059 1047 1030 1071 1066 1046 1070 1065 1071 1033 1077 1068      
BLYP 1312 1047 1047 940 985 985 954 901 901 992 946 946 946 934 963 958 938 960 957 963 936 968 959   945R 964R
B1B95 1421 1134 1134 1014 1098 1088 1063 1014 1014 1101 1084 1084 1078 1029 1094 1089 1061 1095 1090 1094 1041 1099 1091   1067R 1098R
B3LYP 1404 1116 1116 999 1062 1062 1035 986 984 1074 1038 1039 1035 1007 1051 1045 1022 1050 1045 1051 1010 1056 1047 1047 1028R 1054R
B3LYPultrafine 1407 1114 1114 998 1064 1065 1038 988 988 1077 1042 1042 1038 1011 1052 1047 1025 1053 1047   dnf dnf dnf   1028R 1054R
B3PW91 1414 1127 1127 1009 1081 1081 1057 1007 1005 1093 1064 1064 1060 1022 1076 1071 1042 1076 1071 1076 1024 1081 1073   1049R 1080R
mPW1PW91 1438 1146 1146 1023 1100 1100 1077 1028 1028 1113 1087 1087 1082 1041 1098 1093 1062 1098 1093 1098 1042 1103 1095   1069R 1101R
M06-2X 1524 1209 1209 1084 1169 1169 1149 1118 1118 1185 1160R 1161 1155 1121 1163 1163 1138 1164 1163   1118 1165 1161   1137R 1166R
PBEPBE 1334 1071 1071 957 1015 1015 984 928 928 1023 982 982 979 956 999 994 968 998 993 999 959 1006 996 993 975R 1002R
PBEPBEultrafine 1338 1067 1067 954 1018 1019 987 933 933 1027 987 987 982 959 1003 996 972 1001 995   dnf dnf dnf   975R 1002R
PBE1PBE 1443 1150 1150 1026 1103 1103 1080 1031 1031 1117 1090 1090 1085 1042 1101 1096 1065 1102 1096   1044 1107 1098   1071R 1105R
HSEh1PBE 1436 1144 1144 1021 1095 1095 1071 1021 1021 1109 1081 1081 1076 1035 1092 1087 1057 1092 1087   1037 1097 1089   1063R 1095R
TPSSh 1388R 1110 1110 997 1053 1054 1029 979 983R 1066R 1035R   1029 998 1045 1042R 1014 1046 1041R   1000 1051 1042   1020R 1049R
wB97X-D 1430R 1128R 1128R 1010R 1102R 1102R 1082R 1034R 1034R 1113R 1087R   1085R 1050R 1097R 1093R 1067R 1099R 1093R   1049 1100 1093   1070R 1099R
B97D3 1319R 1056R 1056R 944R 1008R 1008R 981R 930R 930R 1019R 984R   979R 950R 998R 992R 967R 997R 991R   950 1000 992   970R 997R
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) 6-311+G(3df,2pd) 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 cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1464 1067 1067 894 1007 1008 963 917 917 1028 989 989 978 934 1017 1007 934 1003 1004 1017 933 1020 1006 963 940R 1007R
MP2=FULL 1464 1067 1067 893 1008 1008 964 920 918 1030 991 991 980 933 1018 1010 935 1009 1009 1018 933 1021 1008 963 941R 1013R
MP3 1303 1033 1033 887 1008 1009 986 939 939 1037 1026 1026 1013 934 1043 1041 958 1038 1040   936 1047 1041   966 1041
MP3=FULL   1033 1033 887 1009 1009 987 941 941 1039 1028   1015 934 1045   958 1044     937 1048 1042   967 1048
MP4 1213 943 943 771 920 919 871 794 791 939 890 890 877 817 924 916 837 910 912 924 817 927 916   846 913
MP4=FULL 1213 944 944 771 920 920 872 792 792 941 892 892 878 817 926 919 838 917 918   818 927 916   848 923
B2PLYP 1430 1092 1092 946 1029 1029 989 943 943 1044 1000 1000 997 965 1022 1013 971 1015 1010   966 1025 1012   977R 1018R
B2PLYP=FULL 1430 1092 1092 946 1029 1029 989 943 943 1044 1002R   998 965 1020   971 1016     966 1025 1013   977R 1019R
B2PLYP=FULLultrafine 1432 1091 1091 945 1030R 1031 991 945 945 1046 1002R   999 966R 1023R   973 1017     dnf dnf dnf   977R 1019R
Configuration interaction CID 1214 1071 1071 932 1069 1069 1051 1024 1024 1118 1117 1117 1088 1007 1129 1133 1038 1128 1134   1009 1133 1134   1046 1130
CISD 1207 1050 1050 903 1050   1029 996 996 1100 1097 1097 1066 983 1110 1116 1017 1110 1118   986 1115 1117   1025 1113
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) 6-311+G(3df,2pd) 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 cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1207 972 972 815 969 969 941 883 881 1006 989 989 965 884 1009 1012 919 1007 1012 1009 886 1013 1012   928 1010
QCISD(T) 1207 912 912 738 895 895 861 777 775 924 895 895 876 788 922 922 831 917 923   790 925 922   842 922
QCISD(T)=FULL         895   862       898     788 923 926 831 926 928   791 926 923   843 931
QCISD(TQ) dnf 906 906 716 873 873 838 759 759 905 881 881 862 767 910 911 808 905 912              
QCISD(TQ)=FULL         874   839             767 912 916 809 914 919              
Coupled Cluster CCD 1214 1007 1007 864 1005 1005 984 935 935 1043 1034 1034 1010 930 1049 1051 963 1047 1052   932 1053 1051   971 1050
CCSD 1207 974 974 814 968 968 941 886 885 1007 993 993 968 886 1012 1016 921 1011 1017   888 1017 1016   930 1014
CCSD=FULL 1207 974 974 814 969 969 943 887 887 1009 997 997 970 886 1015 1021 922 1018 1024   890 1021 1020   932 1022
CCSD(T) 1207 911 909 727 891 891 855 771 771 921 894 894 873 783 920 921 825 916 921 919 783 924 921   837 920
CCSD(T)=FULL 1207 909 909 727 890 890 856 772 772 923 896 896 874 783 921 925 824 924 927 921 784 925 923   838 930
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) 6-311+G(3df,2pd) 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 cc-pCVQZ Sadlej_pVTZ 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 1165 1266 1159 1264 1132 1131     1269R
density functional LSDA 1011 1079 1005 1075 998 998      
BLYP 924 977 920 974 913 913     960R
B1B95 1023 1094 1026 1102 1010 1009     1094R
B3LYP 997 1060 992 1058 980 980     1049R
B3LYPultrafine 998 1063 993 1061 981 981     1049R
B3PW91 1015 1085 1009 1082 994 993     1075R
mPW1PW91 1033 1106 1028 1104 1010 1010     1097R
M06-2X 1109 1177 1099 1173 1078 1078     1165R
PBEPBE 952 1013 947 1010 935 935     997R
PBEPBEultrafine 952 1016 948 1014 935 934     997R
PBE1PBE 1036 1110 1030 1108 1012 1011     1100R
HSEh1PBE 1029 1101 1024 1099 1006 1006     1091R
TPSSh                 1044R
wB97X-D 1025R 1109R 1019R 1105R 1001R 1000R     1094R
B97D3                 993R
Moller Plesset perturbation MP2 859 989 861 988 849 849     1008R
MP2=FULL 859 989 861 988 848 848     1012R
MP3 847 996 865 1002 850 852     1040
MP3=FULL                 1043
MP4 734 913 742 908 729 727     916
MP4=FULL 734 913 742 908 729 728     919
B2PLYP 931 1023 927 1019 914 913     1016R
B2PLYP=FULL                 1017R
B2PLYP=FULLultrafine                 1017R
Configuration interaction CID 891 1066 914 1073 895 897     1125
CISD 850 1044 876 1052 859 861     1107
Quadratic configuration interaction QCISD 774 962 788 965 773 774     1005
QCISD(T) 709 897 719 894 701 702     918
QCISD(T)=FULL                 921
QCISD(TQ) 677 868 692 869 666 667      
Coupled Cluster CCD 836 1002 852 1006 832 833     1046
CCSD 770 961 786 965 769 770     1009
CCSD=FULL 770 961 786 965 769 771     1013
CCSD(T) 695 890 705 888 685 687     916
CCSD(T)=FULL 695 890 705 888 685 687     919
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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