return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for BeCl (beryllium monochloride) 2Σ C∞v

19 07 18 15 43
InChI=1S/Be.ClH/h;1H/q+1;/p-1 INChIKey=LDIHXRVGMZWMIW-UHFFFAOYSA-M


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 852
PM3 738
PM6 851
composite G2 855
G3 855
G3MP2 855
G4 829
CBS-Q 847
molecular mechanics DREIDING 1073

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 daug-cc-pVTZ
hartree fock HF 959 801 826 792 855 855 855 844 841 846 850 818 841 847 846   843 846 846 844
ROHF   801 826   856 856 856 844         841 847            
density functional LSDA 952 811 827 796 848 848 848 845 845 843     838 847   836        
BLYP 918 783 800 764 814 816 814 809 809 810     809     803        
B1B95 941   818 785 844 840 841 825 825 835     832     829        
B3LYP 937 798 817 782 836 836 835 829 828 829 836 800 826 833     829 832 833  
B3LYPultrafine         835                       828      
B3PW91 939 798 817 785 841 841 841 834 833 834     830 837   825        
mPW1PW91 944 803 820 789 847 847 846 839 838 839       841   828        
M06-2X     822   824           844R                  
PBEPBE 929 790     828 828 825 820 820 822 829   818 826            
PBEPBEultrafine         826                              
PBE1PBE         848                              
HSEh1PBE   802     845   845             841            
TPSSh         833   830     826       828            
wB97X-D     800   833   832   824     795 832 825     822      
B97D3   744     789   787   782   793 768   789     787     789R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 968 795 832 782 882 883 881 862 862 845   818 852 845 846 822 838 843    
MP2=FULL 968 795     886 886 884 866 865           858 822     859  
MP3         885   885                          
MP3=FULL         887   886                          
MP4         880     859           842            
B2PLYP         855   853   842         839            
B2PLYP=FULL   798     856   854                          
B2PLYP=FULLultrafine         855R               837R 842R     841      
Configuration interaction CID         882     863                        
CISD         880                              
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   786     879 879 877 859 858       847 843            
QCISD(T)         877     856                        
Coupled Cluster CCD         882     863                        
CCSD         879     859                        
CCSD(T)         878 878   856     839   846 841   816 833      
CCSD(T)=FULL         880               848 855   818 859      
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 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 782 851 763 839 770 762     835
density functional B1B95 763 746              
B3LYP 753 817 743 811 758 758     817
PBEPBE                 811
Moller Plesset perturbation MP2 767 849 752 851 771 759     825
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.
Browse
PreviousNext