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

Geometry Comparison

AsF (Arsenic monofluoride)


distance is atom 1 (As) to atom 2 (F)

Experimental bond length is 1.736  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.688
PM6 1.810
composite G2 1.719
G3 1.724
G3B3 1.757
G4 1.741
CBS-Q 1.745

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.704 1.716 1.729 1.769 1.719 1.719 1.725 1.736 1.736 1.695 1.722 1.745 1.710 1.707 1.739 1.711 1.707
ROHF   1.719 1.733 1.773 1.723 1.723 1.732 1.743 1.743     1.750 1.715   1.745 1.717  
density functional LSDA 1.726 1.742 1.742 1.785 1.737 1.737 1.748 1.755 1.755 1.708 1.747 1.757 1.733   1.761 1.736  
SVWN   1.731     1.737 1.737 1.748 1.755 1.755 1.708   1.757 1.733   1.761 1.736  
BLYP 1.751 1.768 1.777 1.824 1.773 1.773 1.788 1.799 1.799 1.746 1.793 1.797 1.777        
B1B95 1.724 1.744 1.744 1.787 1.738 1.738 1.748 1.759 1.759 1.713 1.749 1.760 1.735   1.762 1.737  
B3LYP 1.731 1.744 1.755 1.799 1.750 1.750 1.763 1.773 1.773 1.725 1.765 1.773 1.751 1.749 1.778 1.754 1.750
B3LYPultrafine         1.750             1.773 1.750   1.777 1.751  
B3PW91 1.732 1.742 1.752 1.794 1.745 1.745 1.755 1.766 1.766 1.719 1.756 1.767 1.742        
mPW1PW91 1.727 1.737 1.747 1.789 1.740 1.740 1.750 1.760 1.760 1.714 1.750 1.762 1.736   1.763 1.739  
M06-2X 1.713 1.730 1.740 1.782 1.733 1.733 1.743 1.756 1.756 1.712 1.747 1.756 1.734   1.757 1.737  
PBEPBE 1.749 1.762 1.770 1.814 1.763 1.763 1.776 1.787 1.787 1.737 1.779 1.786 1.763   1.791 1.767  
PBEPBEultrafine         1.762             1.785 1.763   1.790 1.766  
PBE1PBE 1.727 1.747 1.747 1.789 1.740 1.740 1.750 1.760 1.760 1.714 1.750 1.762 1.736   1.763 1.739  
HSEh1PBE 1.727 1.737 1.748 1.790 1.741 1.741 1.752 1.762 1.762 1.716 1.752 1.764 1.738   1.765 1.741  
TPSSh         1.752   1.760           1.745        
Moller Plesset perturbation MP2 1.717 1.739 1.748 1.799 1.748 1.745 1.761 1.761 1.761 1.721 1.752 1.764 1.731 1.728 1.770 1.736 1.725
MP2=FULL 1.717 1.738 1.747 1.796 1.741 1.741 1.757 1.759 1.759 1.704 1.753 1.763 1.727 1.724 1.769 1.729 1.715
ROMP2 1.735 1.751 1.751 1.803 1.750 1.750 1.769 1.768 1.768 1.724   1.770 1.736   1.779    
MP3         1.739   1.742                    
MP3=FULL         1.738   1.748                    
MP4   1.750     1.755       1.774   1.764 1.776 1.740   1.783 1.747  
MP4=FULL   1.750     1.751       1.771     1.774 1.736   1.781 1.739  
Configuration interaction CID   1.732 1.742 1.790 1.737     1.750                  
CISD   1.737 1.746 1.795 1.740     1.753                  
Quadratic configuration interaction QCISD   1.746 1.758 1.808 1.751 1.751 1.765 1.768 1.768 1.724 1.756 1.773 1.732   1.774 1.736  
QCISD(T)         1.753           1.761 1.775 1.737   1.778 1.743  
Coupled Cluster CCD   1.736 1.747 1.797 1.744 1.744 1.757 1.759 1.759 1.717 1.747 1.764 1.726   1.766 1.729  
CCSD         1.747           1.751 1.768 1.729 1.724 1.769 1.732 1.720
CCSD=FULL         1.743           1.751 1.767 1.725 1.719 1.767 1.725 1.711
CCSD(T)         1.752           1.759 1.774 1.736 1.732 1.777 1.741 1.729
CCSD(T)=FULL         1.748           1.760 1.773 1.732 1.728 1.775 1.733 1.719

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 1.811   1.811   1.794 1.788
density functional B3LYP 1.834   1.835   1.824 1.814
Moller Plesset perturbation MP2 1.848   1.848   1.835 1.826
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.