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

Geometry Comparison

AlF (Aluminum monofluoride)


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

Experimental bond length is 1.654  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.748
PM6 1.651
composite G2 1.649
G3 1.649
G3B3 1.668
G4 1.657
CBS-Q 1.666

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.615 1.661 1.637 1.709 1.649 1.649 1.667 1.666 1.666 1.641 1.649 1.663 1.692 1.655 1.644 1.671 1.652 1.643 1.642 1.690 1.646
density functional LSDA 1.642 1.683 1.646 1.725 1.661 1.661 1.687 1.680 1.680 1.651     1.701 1.673   1.696          
SVWN   1.683     1.661   1.687                            
BLYP 1.661 1.702 1.665 1.746 1.684 1.684 1.715 1.705 1.706 1.675     1.721 1.701   1.724          
B1B95 1.640 1.682 1.650 1.729 1.664 1.665 1.690 1.684 1.684 1.658     1.707 1.676   1.696          
B3LYP 1.643 1.684 1.652 1.730 1.668 1.668 1.696 1.689   1.660 1.680 1.693 1.708 1.683 1.674 1.703 1.684 1.674 1.669 1.706  
B3LYPultrafine         1.668                       1.670        
B3PW91   1.687 1.654 1.731 1.668 1.668 1.693 1.688   1.660     1.709 1.680   1.700          
mPW1PW91   1.682   1.727 1.665 1.665 1.688 1.683 1.684 1.657     1.705 1.676   1.696          
M06-2X         1.659                                
PBEPBE   1.702     1.682 1.682 1.710 1.702 1.702 1.673 1.693   1.721 1.696     1.697   1.681    
PBEPBEultrafine         1.681                                
PBE1PBE         1.665                                
HSEh1PBE         1.665                                
TPSSh         1.665   1.679             1.671              
Moller Plesset perturbation MP2   1.677 1.648 1.730 1.664 1.669 1.699 1.681 1.681 1.662   1.690 1.710 1.669 1.671 1.706 1.684 1.673 1.668 1.708 1.671
MP2=FULL   1.678     1.665 1.670 1.699 1.681         1.710 1.668 1.657 1.706     1.665 1.709 1.668
MP3         1.664   1.660                            
MP3=FULL         1.660   1.675                            
MP4         1.674     1.684           1.681              
B2PLYP         1.667                 1.669              
Configuration interaction CID         1.663     1.673                          
CISD         1.664                                
Quadratic configuration interaction QCISD   1.680     1.670   1.696 1.680 1.680       1.710 1.675         1.662    
QCISD(T)         1.671     1.681                          
Coupled Cluster CCD         1.666     1.676         1.705             1.703 1.662
CCSD         1.668     1.678                          
CCSD(T)   1.681     1.670 1.670 1.696 1.681 1.681   1.677     1.677         1.665 1.709 1.668
CCSD(T)=FULL         1.671               1.711 1.675           1.709 1.665

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 1.755 1.673 1.736 1.668 1.725 1.718
density functional B1B95 1.763 1.688        
B3LYP 1.763 1.691 1.756 1.691 1.738 1.734
Moller Plesset perturbation MP2 1.782 1.703 1.768 1.699 1.751 1.744
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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