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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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
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 1.573
density functional LSDA 2.074   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  
BLYP 2.205 2.010 1.779 2.072 1.669 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 1.918 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 1.648 1.840 1.654 1.652 1.655 1.657 1.657 1.623 1.614 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 1.917 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 1.483 1.669 1.924 1.675 1.673 1.679 1.681 1.681 1.637   1.689 1.693 1.413 1.701 1.651 1.627 1.685 1.628  
TPSSh         1.650   1.650     1.629       1.635            
wB97X-D     1.634   1.635   1.635   1.634     1.639 1.635 1.620   1.621        
B97D3   1.684     1.658   1.659   1.657   1.632 1.776   1.644   1.726       1.725
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf 1.898 1.693 1.976 1.644 1.693 1.705 1.640 1.693 1.646   1.706 1.716 1.658 1.736 1.663 1.637 1.707 1.638  
MP2=FULL dnf 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   dnf     1.712       1.722         1.674     1.651   1.651  
B2PLYP         1.431                              
B2PLYP=FULLultrafine         1.704               1.726 1.672   1.677        
Configuration interaction CID   1.782 1.635 1.807 1.631     1.621                        
CISD   1.790 1.637 1.819 1.633     1.623                        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.980 1.682 dnf 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  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 1.760 1.618 1.757 1.616 1.762 1.764     1.573
density functional B3LYP 1.977 1.739 1.971 1.736 1.990 1.993     1.623
PBEPBE                 1.634
Moller Plesset perturbation MP2 1.988 1.736 1.997 1.731 2.013 2.052     1.614
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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