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

Geometry Comparison

HClO4 (perchloric acid)


distance is atom 1 (Cl) to atom 3 (O)

Experimental bond length is 1.641  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.419
composite G2 1.600
G3 1.600
G3B3 1.649
G4 1.628
CBS-Q 1.600

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.750 1.759 1.591 1.757 1.600 1.597 1.597 1.594 1.594 1.567 1.603 1.610 1.572 1.611 1.573 1.561 1.606 1.561
density functional LSDA 2.074 1.678 1.678 1.947 1.687 1.685 1.694 1.697 1.699 1.645 1.708 1.706 1.662 1.718 1.666 1.634 1.698 1.636
SVWN   1.893     1.687 1.685 1.694 1.697 1.699 1.645   1.706 1.662 1.718 1.666 1.634 1.698 1.636
BLYP 2.205 2.010 1.779 2.072 1.785 1.783 1.803 1.805 1.805 1.740 1.819 1.806 1.761     1.727 1.797 1.728
B1B95 2.053 1.664 1.664 1.918 1.671 1.671 1.674 1.676 1.676 1.632 1.684 1.688 1.643 1.694 1.645 1.622 1.681 1.622
B3LYP 2.096 1.910 1.703 1.963 1.710 1.708 1.718 1.719 1.720 1.668 1.730 1.729 1.683 1.740 1.687 1.657 1.721 1.658
B3LYPultrafine         1.710                   1.636      
B3PW91 2.086 1.892 1.684 1.946 1.690 1.688 1.694 1.697 1.697 1.649 1.705 1.708 1.662     1.638 1.700 1.640
mPW1PW91 2.055 1.868 1.669 1.921 1.675 1.673 1.679 1.680 1.681 1.637 1.688 1.693 1.648 1.700 1.651 1.626 1.685 1.627
M06-2X 1.943 1.803 1.649 1.840 1.654 1.652 1.655 1.657 1.657 1.623 1.663 1.669 1.631 1.674 1.633 1.615 1.663 1.615
PBEPBE 2.168 1.966 1.737 2.030 1.742 1.740 1.755 1.757 1.757 1.701 1.767 1.763 1.716 1.778 1.723 1.687 1.753 1.688
PBE1PBE 2.052 1.666 1.666 1.917 1.672 1.672 1.676 1.677 1.678 1.635 1.685 1.690 1.645 1.697 1.648 1.624 1.682 1.625
HSEh1PBE 2.060 1.871 1.669 1.924 1.675 1.673 1.679 1.681 1.681 1.637 1.689 1.693 1.649 1.701 1.651 1.627 1.685 1.628
TPSSh         1.650   1.650           1.635          
Moller Plesset perturbation MP2   1.898 1.693 1.976 1.694 1.693 1.705 1.691 1.693 1.646 1.706 1.716 1.658 1.736 1.663 1.637 1.707 1.638
MP2=FULL   1.899 1.693 1.977 1.691 1.690 1.702 1.689 1.691 1.639 1.704 1.714 1.653 1.732 1.656 1.633 1.706 1.634
MP3         1.663   1.632                      
MP3=FULL         1.631   1.632                      
MP4         1.712       1.722       1.674     1.651   1.651
B2PLYP         1.431                          
Configuration interaction CID   1.782 1.635 1.807 1.631     1.621                    
CISD   1.790 1.637 1.819 1.633     1.623                    
Quadratic configuration interaction QCISD   1.980 1.682   1.677 1.676 1.684 1.671 1.673 1.627 1.683 1.696 1.635 1.707 1.638 1.618 1.689 1.618
QCISD(T)         1.700   1.460   1.443   1.714 1.727 1.659     1.638 1.718 1.639
Coupled Cluster CCD   1.846 1.666 1.878 1.664 1.663 1.669 1.657 1.659 1.619 1.667 1.681 1.626       1.674  
CCSD         1.673             1.691 1.632     1.615 1.684 1.616
CCSD(T)         1.698   1.457   1.441   1.710 1.723 1.657     1.636 1.714 1.637
CCSD(T)=FULL         1.694           1.708 1.722 1.651     1.631   1.633

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 1.760 1.618 1.757 1.616 1.762 1.764
density functional B3LYP 1.977 1.739 1.971 1.736 1.990 1.993
Moller Plesset perturbation MP2 1.988 1.736 1.997 1.731 2.013 2.052
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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