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Calculated Frequencies for SeO (Selenium monoxide) 3Σ C∞v

19 07 18 15 43
InChI=1S/OSe/c1-2 INChIKey=ZIJTYIRGFVHPHZ-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 PM6 980
composite G2 1095R
G3 1063R
G3B3 933
G3MP2 1063R
G4 927
CBS-Q 1071R

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 967R 965R 1051R 934R 1103 1095R 1097R 1052R 1052R 1131R 1091R 1069 1054R 1096R 1094R 1056R 1092R 1093R 1056R 1092R
ROHF 986 990 1072 980 1112 1112 1116 1074 1074 1153 1115 1093 1075 1121 1119 1077 1117 1118 1078 1117
density functional LSDA 899 894 928 829 938 938 944 890 890 968     902 929   911        
BLYP 851 828 860 762 874 874 879 825 825 905 863R 837R 838 865   840R 862R   840R 862R
B1B95 924 913 947 856 975R 965 972 917 917 993 970R 947R 929 967   945 971R   933R 971R
B3LYP 916 893 925 830 937 937 942 890 890 967 932R 907 902 929 933R 910 929 930 908R 932R
B3LYPultrafine   885R     936R 936R 943R 889R   970R 932R 909R 899R 933R   908R 932   908R 932R
B3PW91 921 907 942 848 957 957 963 910 910 986 954R 931R 921 950   930R 954R   930R 954R
mPW1PW91 935 921 956 863 972 972 978 925 925 1003 970R 947R 936 967   946R 970R   946R 970R
M06-2X 961R 948R 984R 890R 992 1009R 1016R 961R 961R 1037R 1001R 978R 970R 1003R   978R 1002R   979R 1002R
PBEPBE 864 851 889 789 905 905 911 855 855 933 896R 870R 869 895   873R 895R   873R 895R
PBEPBEultrafine   843R     899R 899R 907R 849R   934R 896R 870R 862R 895R   873R 895R   873R 895R
PBE1PBE 929R 952R 952R 858R 974 975R 982R 928R 928R 1009R 972R 948R 938R 973R   947R 972R   947R 972R
HSEh1PBE 923R 909R 946R 852R 969R 969R 973 922R 922R 1003R 966R 943R 931R 967R   941R 966R   941R 966R
TPSSh 896R 878R 914R 825R 940 937R 946 890R 890R 970R 933R 909R 900R 931 934R 910R 934R 934R 911R 934R
wB97X-D 948R 948R 980R 880R 995R 995R 999R 936R 936R 1026R 985R 952R 952R 979R 979R 960R 979R 979R 961R 979R
B97D3 854R 835R 871R 782R 887R 887R 896R 842R 842R 924R 886R 862R 852R 886R 887R 861R 886R 887R 862R 886R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1220 1191 1052 1195 944 944 936 906 906 974 948R 926 941 956 954R 929 955R 960R 929R 956R
MP2=FULL 1220 1190 1053 1194 944 944 938 902 902 991 951R 924R 942 959 952R 931R 963R 964R 931R 969R
ROMP2 1223 1149 1149 1501 868 868 955 840 840 937 951 892 747 926   950     952 953
MP3         987   987       1005 976 960 1013         967 1012
MP3=FULL   1099 991 1047 990 990 998 949 949 1049 1012 975 962 1017   970 1021   971 1026
MP4 1117 1013     913       865   911 889 895 917   897 917   897 919
MP4=FULL   1013     915       861   913   896 920   899 926   899 932
B2PLYP   839R 871R 768R 894 892R 901 843R 843 938R 899R 865R 855R 900   865R 900R   865R 900R
B2PLYP=FULL   843 871R 769R 895 893R 902 843R 843R 945R 900R 865R 855R 903R   866R 903R   867R 906R
B2PLYP=FULLultrafine   839R 871R 769R 893R 893R 901R 843R 843R 945R 900R 865R 855R 903R   866R 903R   867R 906R
Configuration interaction CID 1178 1094 1009 1049 1011     976     1032   984 1044         992 1044
CISD 875 939 968 900 991     954     1015   961 1029         973 1029
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 478 650 882 495 940 940 945 894 894 992 959 919 900 969   915 966   916 968
QCISD(T)         902     894     921 882 865 929   879 926   880 928
QCISD(T)=FULL         907   914       927   868 935 932 884 939 943 885 945
Coupled Cluster CCD 1189 1113 1004 1073 985 985 989 948 948 1030 1003 971 961 1010   966 1009   966 1010
CCSD         944 944 951 902 902 997 966 926 907 974 978 920 972 983 921 974
CCSD=FULL         948         1018 974 926 910 980 979 924 984 990 926 990
CCSD(T)         908 908 915 864 865 960 928 890 872 935 941 886 933 943 887 935
CCSD(T)=FULL         912           935 890 875 944 938 891 945 949 892 951
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-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 892R   886R   887R 891R 1092R   1095R
ROHF             1117   1120
density functional LSDA             929R    
BLYP             857R   863R
B1B95 881           968R   972R
B3LYP 796   796   797 801 928R   933R
B3LYPultrafine             928R   933R
B3PW91             950R   956R
mPW1PW91             967R   972R
M06-2X             997R   1003R
PBEPBE             891R   896R
PBEPBEultrafine             891R   896R
PBE1PBE             969R   974R
HSEh1PBE             963R   967R
TPSSh             930R   933R
wB97X-D 838R   837R   843R 847R 975R   978R
B97D3             881R   887R
Moller Plesset perturbation MP2 1231   1231   1206 1200 957R   951R
MP2=FULL             958R   950R
ROMP2             927   938
MP3             1011   1007
MP3=FULL             1014   1008
MP4             917   dnf
MP4=FULL             919   910
B2PLYP             897R   899R
B2PLYP=FULL             898R   899R
B2PLYP=FULLultrafine             898R   899R
Configuration interaction CID             1041   1042
CISD             1026   1028
Quadratic configuration interaction QCISD             966   962
QCISD(T)             927   923
QCISD(T)=FULL             931   924
Coupled Cluster CCD             1008   1004
CCSD             972   967
CCSD=FULL             976   969
CCSD(T)             933   929
CCSD(T)=FULL             941   930
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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