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Calculated Frequencies for BeC (Beryllium Carbide) 3Σ- C∞v

19 07 18 15 43
InChI=1S/C.Be INChIKey=XBJYWZKBHDUHGE-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 1025
PM3 1060
PM6 1176
composite G2 981
G3 981
G3B3 908
G4 913
CBS-Q 974

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-pVTZ
hartree fock HF 1115 956 956 952 980 980 969 972 972 981   954 965 970 973 962 969 972 971
ROHF   283 283 270 510 510 545 549 549     485 519 569 584 550 578 587  
density functional LSDA 1065 928 928 923 950 950 940 949 949 951   926 932 946   928 944    
BLYP 1046 893 893 883 911 911 900 911 911 912   883 897 908          
B1B95 1032 916 916 924 924 924 929 926 926 927   909 918 921   915 919    
B3LYP 1012 892 892 882 908 908 904 913 913 913   892 897 909 914 894 907 913  
B3LYPultrafine   891     908 908 903 913       892 897 909   894 907    
B3PW91 1022 887 887 880 909 909 905 914 914 913   895 897 909          
mPW1PW91 1021 880 880 873 905 905 901 910 910 910   890 894 906   892 905    
M06-2X 1077 915 915 945 986 986 705 925 925 934 930R 915 917 949   995 950    
PBEPBE 1030 901 901 893 920 920 910 953 953 934   914 905 930   925 926    
PBEPBEultrafine   902     920 920 910 952       914 905 930   925 926    
PBE1PBE 1027 884 884 877 909 909 904 914 914 914   894 897 910   895 908    
HSEh1PBE 1024 880 880 874 906 906   910 910 911   890 925 906   891 905    
TPSSh   873 873 872 899 899 895 901       886 887 898   885 896    
wB97X-D     865   908   906   921     890 906 916     914    
B97D3   868     893   882   887   888 868   886     886   884R
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 1106 935 935 925   967 951   939 947   917 928 931 935 910 926 932  
MP2=FULL 1107 936 936 925 970 970 954 941 941 949   919 930 959 950 910 967 950  
ROMP2 1350 1052 1052 1052 1140 1140 1119 1129 1129 1147   1109 1108 1134   1097      
MP3         965   949         907 919 924          
MP3=FULL         968   951         909 921 955          
MP4   918     958       925     898 911 916   888 910    
MP4=FULL   918     962       927       913 949   888 959    
B2PLYP 1071 943 943 937 968 968 930 931 931 937   904 921 926   910 922    
B2PLYP=FULL 1072 943 943 937 969 969 931 932 932 938   905 922 934   910 935    
B2PLYP=FULLultrafine         968R               921R 934R     934    
Configuration interaction CID   922 922 908 964     932                      
CISD   908 908 894 960     931                      
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   896 896 881 952 952 937 924 924 936   895 909 921   890 917    
QCISD(T)         940             880 896 909   876 903    
QCISD(T)=FULL         944   928           899 942 932 877 952 933  
QCISD(TQ)         936   922           894 907 913 874 902 909  
QCISD(TQ)=FULL         941   925           896 940 930 875 950 932  
Coupled Cluster CCD   919 919 904 961 961 945 928 928 938   901 915 922   893 917    
CCSD         953             894 910 921 927 891 917 925  
CCSD=FULL         956             898 912 955 944 892 966 945  
CCSD(T)         941             881 898 909 915 878 904 913  
CCSD(T)=FULL         945             884 900 942 933 879 952 934  
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

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 951 961 932 956 935 933     958
density functional B3LYP 827 858 825 856 861 861     895
PBEPBE                 917
Moller Plesset perturbation MP2 902 923 894 929 898 896     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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