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Calculated Frequencies for CCl (carbon monochloride) 2Π C∞v

19 07 18 15 43
InChI=1S/CCl/c1-2 INChIKey=BBFYMZCRBPASGM-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 977
PM3 1055
PM6 785
composite G2 873
G3 873
G3MP2 873
G4 846
CBS-Q 871
molecular mechanics DREIDING 961

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 925 623 745 691 873 873 877 864 864 868 878 857 868 869 871 866 866 872 872 867
ROHF   630 743   872 872 876 863         867 867            
density functional LSDA 887 699 798 754 876 876 884 876 876 894     889 897   892        
BLYP   646 712 689 792 792 797 784 784 806     802 804   803        
B1B95 882   781 732 873 868 873 864 864 876     877 878   880        
B3LYP 867 662 749 714 835 835 841 830 830 846 859 830 844 847   845 846 853 852  
B3LYPultrafine         835                       844      
B3PW91   676 774 734 862 862 868 860 860 872     870 873   871        
mPW1PW91 935 680 783 740 873 873 878 870 870 881     880 882   880        
M06-2X     729   853           881R                  
PBEPBE   669     837 837 842 833 833 851 861   848 850            
PBEPBEultrafine         834                              
PBE1PBE         877                              
HSEh1PBE   678     872   878             882            
TPSSh         843   847     852       851            
wB97X-D     795   868   870   862     856 870 867     866      
B97D3   645     812   819   810   846 809   831     832     827R
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   656 757 700 898 898 906 904 904 895   888 897 899 904 875 894 903    
MP2=FULL 908 656     900 900 909 907 907       899   911 877     913  
MP3         888   888                          
MP3=FULL         890   897                          
MP4               870           870            
B2PLYP         858   863             864            
B2PLYP=FULL   651     856   864                          
B2PLYP=FULLultrafine         858R               862R 866R     864      
Configuration interaction CID         886     889                        
CISD         882                              
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   593     866 866 872 868 868       860 869            
QCISD(T)               857                        
Coupled Cluster CCD         881     884                        
CCSD               878                        
CCSD(T)         865 865   865     882     866            
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 757 886 747 872 695 685     873
density functional B1B95 764 892              
B3LYP 737 829 734 823 707 703     856
PBEPBE                 858
Moller Plesset perturbation MP2 744 897 734 887 706 695     905
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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