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Calculated Frequencies for SiC (silicon monocarbide) 3Σ C∞v

19 07 18 15 43
InChI=1S/CSi/c1-2 INChIKey=HBMJWWWQQXIZIP-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 935
PM6 877
composite G2 830
G3 830
G3B3 971
G3MP2 829
G4 980
CBS-Q 829

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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF 915 775 842 757 830 830 819 828 828 832   809 806 820 824 801 819 824 822 821 822 821
ROHF   1006 1118 986 1110 1110 1101 1114 1114     1097 1091 1105 1109 1079 1101 1108     822  
density functional LSDA 1132 987 987 903 977 977 974 987 987 985   977 963 985   961 984   988 987 987  
BLYP 1085 882 939 858 927 927 923 936 936 937   926 916 936         939 937 938  
B1B95 1136   989 901 987 987 984 994 994 992   985 973 988 993 969 986 992 994 993 994  
B3LYP 1127 910 981 885 971 971 967 981 981 981   968 958 979 984 955 977 983 982 980 981  
B3LYPultrafine         971             968 959 978   955 976       981  
B3PW91 1132 912 984 890 979 979 977 988 988 987   975 965 985         988 987 987  
mPW1PW91 1132 909 987 886 984 984 982 994 994 993   979 970 990   967 989   994 992 993  
M06-2X 1158 908 1017 893 993 993 990 1000 1000 1003 1005R 988 972 995   967 993   1003 1001 1002  
PBEPBE 1107 899 956 877 949 949 946 956 956 956   945 937 954 958 934 952 957 957 955 956  
PBEPBEultrafine         949             946 938 954   935 952       956  
PBE1PBE 1138   990 890 987 987 984 996 996 995   981 973 992   969 990       994  
HSEh1PBE 1136   985 885 982 982   992 992 991   977 968     965 987   992 990 991  
TPSSh   902 969 885 973 973 970 980   980   967 959 977   955 975       979  
wB97X-D     1012   1012   1009   1020     1003 1009 1013     1011          
B97D3   872     932   930   939   943 927   937     935         936R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 921 790 898 768 883 883 880 895 895 900   869 855 898 925 851 900 926 905 908 906  
MP2=FULL 923 790 900 769 890 890 886 899 899 913   870 860 914 950 860 924 957 924 936 916  
ROMP2 1200 1019 1019 960 1013 1013 1001 1009 1009 1002   990 978 992   966     992 989 993  
MP3         883   878         865 845 890         896 898 896  
MP3=FULL         888   884         865 850 902             902  
MP4   796     907       917     890 866 916   858 917   924 926 923  
MP4=FULL   796     912       920       872 931   867 940       933  
B2PLYP 1189 937 1051 910 1054 1054 1053 1069 1069 1069   1050 1038 1070   1035 1068   1073 1071 1073  
B2PLYP=FULL 1190 938 1052 911 1055 1055 1055 1070 1070 1072   1051 1039 1072   1037 1071       1074  
B2PLYP=FULLultrafine         1055R               1040R 1072R     1071          
Configuration interaction CID   791 896 764 874     878                         878  
CISD     939 820 924     929                         923  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   868 966 844 968 968 964 973 973 971   951 934 967   924 965   970 968 971  
QCISD(T)         973             958 941 976   931 973   976 971 976  
Coupled Cluster CCD   797 905 769 884 884 880 889 889 888   865 844 883   835 883   890 890 891  
CCSD         973             957 940 973 987 931 970 986 975 973 976  
CCSD=FULL         978             957 945 982 1000 937 984 1001     981  
CCSD(T)         970             956 939 972 983 929 969 982 972 966 972  
CCSD(T)=FULL         1096             956 943 981 997 934 977 996 988 988 980  
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 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 742 803 733 801 784 770     823
density functional B3LYP 864 946 864 945 769 902     984
PBEPBE                 958
Moller Plesset perturbation MP2 751 846 747 858 787 782     911
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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