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 > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

BeCl (beryllium monochloride)


distance is atom 1 (Be) to atom 2 (Cl)

Experimental bond length is 1.797  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.852
PM3 1.722
PM6 1.828
composite G2 1.817
G3 1.817
G3B3 1.814
G3MP2 1.817
G4 1.814
CBS-Q 1.821

Calculated bond length in Å
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 1.798 1.862 1.837 1.864 1.817 1.817 1.815 1.816 1.817 1.817 1.808 1.837 1.824 1.655 1.810   1.815 1.810 1.813 1.815
ROHF   1.863 1.838   1.817 1.817 1.815 1.816         1.659 1.655            
density functional LSDA 1.790 1.836 1.818 1.840 1.801 1.801 1.799 1.794 1.794 1.799     1.807 1.792   1.806        
BLYP 1.808 1.857 1.838 1.864 1.822 1.824 1.822 1.818 1.818 1.823     1.827     1.828        
B1B95 1.800   1.828 1.852 1.809 1.811 1.808 1.807 1.807 1.810     1.816     1.815        
B3LYP 1.800 1.849 1.829 1.854 1.814 1.814 1.812 1.809 1.810 1.813 1.802 1.832 1.819 1.806 1.803   1.808 1.803 1.805  
B3LYPultrafine         1.814                       1.810      
B3PW91 1.800 1.850 1.830 1.853 1.812 1.812 1.810 1.808 1.809 1.811     1.654 1.648   1.818        
mPW1PW91 1.798 1.848 1.829 1.852 1.810 1.810 1.807 1.806 1.807 1.809           1.817        
M06-2X     1.824   1.814           1.799                  
PBEPBE 1.804 1.854     1.818 1.818 1.817 1.815 1.815 1.817 1.806   1.824 1.811            
PBEPBEultrafine         1.818                              
PBE1PBE         1.809                              
HSEh1PBE   1.849     1.810   1.808             1.804            
TPSSh         1.817   1.816     1.816       1.813            
wB97X-D     1.834   1.819   1.818   1.817     1.832 1.818 1.816     1.817      
B97D3   1.855     1.830   1.828   1.826   1.820 1.846   1.824     1.827     1.827
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 1.793 1.864 1.830 1.868 1.803 1.799 1.797 1.806 1.803 1.812   1.832 1.818 1.812 1.806 1.831 1.815 1.807 1.811  
MP2=FULL 1.794 1.863     1.796 1.796 1.794 1.800 1.801           1.796 1.827     1.797  
MP3         1.798   1.801                          
MP3=FULL         1.799   1.797                          
MP4         1.800     1.804           1.813            
B2PLYP         1.807   1.806   1.806         1.810            
B2PLYP=FULL   1.850     1.813   1.812                          
B2PLYP=FULLultrafine         1.806               1.817 1.804     1.805      
Configuration interaction CID         1.799     1.802                        
CISD         1.800                              
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   1.867     1.800   1.799 1.804 1.804       1.821 1.812            
QCISD(T)         1.801     1.805                        
Coupled Cluster CCD         1.799     1.802         1.819              
CCSD         1.800     1.804                        
CCSD(T)         1.801 1.801   1.805     1.807   1.821 1.813   1.833 1.816      
CCSD(T)=FULL         1.798               1.819 1.800   1.829 1.802      
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

Calculated bond length in Å
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 1.867 1.821 1.866 1.818 1.880 1.865     1.821
density functional B1B95 1.871 1.825              
B3LYP 1.875 1.829 1.870 1.824 1.875 1.853     1.817
PBEPBE                 1.819
Moller Plesset perturbation MP2 1.881 1.819 1.871 1.810 1.878 1.863     1.822
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.