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

Geometry Comparison

HClO4 (perchloric acid)


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

Experimental bond length is 1.414  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.629
composite G2 1.407
G3 1.407
G3B3 1.432
G4 1.414
CBS-Q 1.405

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 2.350 2.397 1.412 2.359 1.407 1.407 1.407 1.397 1.398 1.377 1.412 1.418 1.384 1.424 1.385 1.370 1.412 1.370
density functional LSDA 1.759 1.449 1.449 1.659 1.449 1.449 1.451 1.442 1.442 1.417 1.455 1.462 1.426 1.467 1.427 1.407 1.455 1.408
SVWN   1.623     1.449 1.449 1.451 1.442 1.442 1.417   1.462 1.426 1.467 1.427 1.407 1.455 1.408
BLYP 1.823 1.680 1.491 1.718 1.486 1.486 1.490 1.482 1.482 1.450 1.496 1.502 1.461     1.439 1.494 1.440
B1B95 1.791 1.438 1.438 1.674 1.436 1.436 1.437 1.428 1.429 1.407 1.442 1.448 1.415 1.454 1.416 1.398 1.442 1.399
B3LYP 1.808 1.649 1.458 1.692 1.455 1.455 1.456 1.448 1.448 1.422 1.462 1.469 1.431 1.474 1.432 1.412 1.462 1.413
B3LYPultrafine         1.455                   1.420      
B3PW91 1.790 1.635 1.449 1.677 1.446 1.446 1.446 1.438 1.438 1.415 1.451 1.458 1.423     1.405 1.451 1.406
mPW1PW91 1.791 1.630 1.442 1.674 1.440 1.440 1.440 1.431 1.432 1.410 1.445 1.452 1.418 1.457 1.419 1.401 1.445 1.401
M06-2X 1.819 1.624 1.440 1.670 1.434 1.434 1.435 1.426 1.427 1.406 1.440 1.446 1.415 1.452 1.416 1.399 1.439 1.400
PBEPBE 1.796 1.656 1.473 1.694 1.469 1.469 1.471 1.463 1.464 1.438 1.477 1.482 1.447 1.488 1.448 1.427 1.476 1.428
PBE1PBE 1.785 1.441 1.441 1.671 1.439 1.439 1.439 1.431 1.431 1.410 1.445 1.450 1.418 1.456 1.419 1.401 1.444 1.401
HSEh1PBE 1.788 1.630 1.442 1.673 1.440 1.440 1.440 1.432 1.432 1.410 1.446 1.452 1.418 1.457 1.419 1.401 1.445 1.402
TPSSh         1.432   1.433           1.420          
Moller Plesset perturbation MP2   1.594 1.443 1.633 1.441 1.441 1.443 1.427 1.427 1.411 1.443 1.448 1.418 1.459 1.421 1.404 1.443 1.404
MP2=FULL   1.594 1.443 1.633 1.440 1.439 1.442 1.426 1.427 1.408 1.442 1.447 1.414 1.458 1.417 1.400 1.443 1.401
MP3         1.433   1.422                      
MP3=FULL         1.421   1.422                      
MP4         1.457       1.446       1.431     1.415   1.416
B2PLYP         1.646                          
Configuration interaction CID   1.660 1.426 1.749 1.421     1.406                    
CISD   1.661 1.429 1.742 1.422     1.408                    
Quadratic configuration interaction QCISD   1.688 1.454   1.448 1.448 1.450 1.433 1.434 1.409 1.451 1.457 1.416 1.470 1.419 1.401 1.451 1.401
QCISD(T)         1.457   1.713   1.704   1.461 1.467 1.426     1.409 1.460 1.409
Coupled Cluster CCD   1.645 1.437 1.712 1.435 1.434 1.436 1.420 1.420 1.400 1.436 1.442 1.407       1.437  
CCSD         1.444             1.453 1.413     1.398 1.446 1.398
CCSD(T)         1.454   1.709   1.700   1.458 1.464 1.424     1.407 1.458 1.408
CCSD(T)=FULL         1.452           1.457 1.462 1.420     1.404   1.405

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 2.473 1.431 2.451 1.429 2.491 2.498
density functional B3LYP 1.723 1.482 1.714 1.479 1.708 1.700
Moller Plesset perturbation MP2 1.663 1.464 1.644 1.462 1.627 1.613
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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