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Calculated Frequencies for BeN (Beryllium mononitride) 4Σ C∞v

19 07 18 15 43
InChI=1S/Be.N INChIKey=APEPCQZGRMUTTC-UHFFFAOYSA-N


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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 968
PM6 1111
composite G2 976
G3 976
G3B3 929
CBS-Q 962

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 816 938 938 872 976 976 975 982 982 988   958 962 991 992 953 987 990 988
ROHF   938 938 872 976 976 975 982 982     958 962 991 992 953 987 990  
density functional LSDA 919 924 924 867 933 933 934 945 945 941   919 926 952   919 947    
BLYP 872 881 881 829 891 891 892 904 904 902   878 892 910          
B1B95 888 920 920 859 928 928 dnf 937 937 942   910 921 944   530 939    
B3LYP 891 913 913 858 929 929 929 939 939 939   915 927 947 948 917 942 944  
B3LYPultrafine         929               927 947   918 942    
B3PW91 899 919 919 861 933 933 933 940 940 943   918 926 950          
mPW1PW91 903 925 925 866 940 940 940 948 948 952   925 933 956   924 951    
M06-2X 896 928 928 856 934 934 933 930 930 938 950R 913 928 947   918 941    
PBEPBE 888 892 892 836 900 900 901 910 910 910   888 896 920   887 914    
PBEPBEultrafine         900               897 921   888 915    
PBE1PBE 903 924 924 865 939 939 939 948 948 950   925 931 956   922 952    
HSEh1PBE 900 1112 921 863 937 937   946 946 948   923 930 1118   921 950    
TPSSh         1112   1105     1119       1111          
wB97X-D     884   907   905   921     916 905 927     922    
B97D3   792     817   818   812   832 804   829     825   828R
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 885 936 936 869 1081 960 955 1066 961 967   939 942 971 976 915 961 971  
MP2=FULL 885 936 936 869 964 964 958 962 962 966   941 943 998 991 911 987 987  
ROMP2 930 949 949 879 967 967 962 969 969 970   945 949 972   919      
MP3         948                            
MP3=FULL         1087   1066                        
MP4   889     931       930     901 908 944   877 934    
MP4=FULL   889     936       932       909 977   873 966    
B2PLYP         940                            
B2PLYP=FULLultrafine         941R               931R 961R     954    
Configuration interaction CID   887 887 819 944     948                      
CISD   864 864 796 931     933                      
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   848 848 781 915 915 911 915 915 930   884 891 935   864 927    
QCISD(T)         905             873 879 924   851 915    
Coupled Cluster CCD   880 880 811 935 935 932 937 937 949   905 914 954   886 946    
CCSD         918             888 895 939 950 869 931 947  
CCSD=FULL         923             891 897 973 968 866 964 964  
CCSD(T)         907             876 882 926 936 854 918 932  
CCSD(T)=FULL         912             879 884 961 955 852 951 951  
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-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 859 971 843 973 855 854     980
density functional B3LYP 837 921 837 920 849 847     933
PBEPBE                 905
Moller Plesset perturbation MP2 852 938 847 950 859 858     959
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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