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IV.D.1. (XII.C.1.)

Geometry Comparison

BCl (boron monochloride)


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

Experimental bond length is 1.719  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.751
composite G2 1.732
G3 1.732
G3B3 1.744
G4 1.738
CBS-Q 1.740

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
hartree fock HF   1.804 1.746 1.812 1.732 1.732 1.723 1.726 1.726 1.733 1.716 1.723 1.737 1.722 1.719 1.737 1.722 1.719 1.720
density functional LSDA 1.799 1.784 1.743 1.798 1.732 1.732 1.720 1.716 1.716 1.729     1.733 1.711   1.727      
SVWN   1.784     1.732   1.720                        
BLYP   1.820 1.772 1.833 1.762 1.762 1.750 1.747 1.748 1.758     1.761 1.740   1.755      
B1B95 1.804 1.798 1.751 1.808 1.735 1.737 1.726 1.726 1.726 1.736     1.739 1.720   1.734      
B3LYP 1.810 1.802 1.754 1.815 1.744 1.744 1.733 1.731   1.741 1.719 1.728 1.745 1.725 1.722 1.740 1.724 1.722 1.722
B3LYPultrafine         1.744                       1.727    
B3PW91   1.799 1.753 1.810 1.740 1.740 1.730 1.728   1.738     1.742 1.724   1.739      
mPW1PW91 1.751 1.796   1.807 1.736 1.736 1.726 1.725 1.725 1.735     1.738 1.721   1.736      
M06-2X         1.742                            
PBEPBE   1.812     1.754 1.754 1.742 1.740 1.740 1.751 1.728     1.735     1.734   1.732
PBEPBEultrafine         1.754                            
PBE1PBE         1.736                            
HSEh1PBE         1.737                            
TPSSh         1.741   1.734             1.731          
Moller Plesset perturbation MP2   1.816 1.747 1.826 1.717 1.717 1.706 1.711 1.711 1.731   1.710 1.733 1.717 1.712 1.741 1.717 1.712 1.714
MP2=FULL   1.816     1.714 1.714 1.703 1.709         1.731   1.705 1.739     1.705
MP3         1.720   1.723                        
MP3=FULL         1.721   1.714                        
MP4         1.727     1.722           1.728          
B2PLYP         1.733                 1.725          
Configuration interaction CID         1.723     1.717                      
CISD         1.724                            
Quadratic configuration interaction QCISD   1.836     1.729   1.719 1.724 1.724       1.746 1.728         1.726
QCISD(T)         1.730     1.726                      
Coupled Cluster CCD         1.725     1.720         1.742            
CCSD         1.727     1.722                      
CCSD(T)   1.835     1.729 1.729 1.719 1.724 1.724   1.724   1.746 1.729   1.755 1.731   1.727

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.823 1.743 1.825 1.738 1.829 1.840
density functional B1B95 1.832 1.758        
B3LYP 1.844 1.766 1.839 1.758 1.839 1.844
Moller Plesset perturbation MP2 1.842 1.740 1.839 1.731 1.837 1.850
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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