return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

HClO4 (perchloric acid)


distance is atom 1 (Cl) to atom 4 (O)

Experimental bond length is 1.404  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.426
composite G2 1.416
G3 1.416
G3B3 1.442
G4 1.424
CBS-Q 1.415

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 2.254 2.199 1.422 2.104 1.416 1.416 1.416 1.408 1.408 1.385   1.422 1.427 1.393 1.434 1.393 1.378 1.421 1.379 1.393
density functional LSDA 1.766   1.460 1.671 1.460 1.460 1.462 1.454 1.454 1.427   1.466 1.473 1.436 1.478 1.437 1.417 1.466 1.418  
BLYP 1.830 1.686 1.502 1.728 1.455 1.497 1.502 1.495 1.495 1.461   1.508 1.513 1.471     1.449 1.505 1.450  
B1B95 1.792   1.449 1.684 1.446 1.446 1.447 1.440 1.439 1.416   1.452 1.458 1.424 1.464 1.425 1.407 1.451 1.408  
B3LYP 1.811 1.655 1.468 1.702 1.465 1.465 1.467 1.460 1.460 1.431   1.473 1.479 1.440 1.484 1.442 1.421 1.472 1.422  
B3LYPultrafine         1.465                     1.430        
B3PW91 1.793 1.642 1.459 1.687 1.456 1.456 1.457 1.450 1.449 1.424   1.462 1.468 1.433     1.415 1.461 1.415  
mPW1PW91 1.793 1.636 1.452 1.684 1.450 1.450 1.451 1.443 1.443 1.419   1.456 1.461 1.427 1.467 1.428 1.410 1.455 1.410  
M06-2X 1.818 1.628 1.449 1.678 1.444 1.444 1.445 1.438 1.438 1.415 1.407 1.450 1.455 1.424 1.461 1.425 1.408 1.449 1.409  
PBEPBE 1.803 1.664 1.484 1.704 1.480 1.480 1.482 1.475 1.475 1.448   1.488 1.493 1.457 1.499 1.458 1.437 1.486 1.438  
PBE1PBE 1.787   1.451 1.680 1.449 1.449 1.450 1.442 1.442 1.419   1.455 1.460 1.427 1.466 1.428 1.410 1.454 1.410  
HSEh1PBE 1.790 1.494 1.452 1.683 1.450 1.450 1.451 1.444 1.443 1.419   1.456 1.462 1.423 1.467 1.428 1.410 1.455 1.411  
TPSSh         1.443   1.444     1.426       1.430            
wB97X-D     1.436   1.435   1.435   1.431     1.438 1.435 1.422   1.423        
B97D3   1.492     1.447   1.447   1.442   1.423 1.483   1.434   1.451       1.451
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 1.600 1.453 1.647 1.439 1.451 1.454 1.430 1.438 1.419   1.453 1.458 1.427 1.469 1.430 1.412 1.453 1.413  
MP2=FULL dnf 1.600 1.453 1.647 1.450 1.450 1.452 1.438 1.437 1.417   1.452 1.456 1.424 1.467 1.426 1.409 1.453 1.410  
MP3         1.443   1.432                          
MP3=FULL         1.432   1.432                          
MP4   dnf     1.468       1.456         1.440     1.425   1.425  
B2PLYP         1.442                              
B2PLYP=FULLultrafine         1.463               1.475 1.437   1.439        
Configuration interaction CID   1.657 1.436 1.746 1.430     1.417                        
CISD   1.661 1.439 1.743 1.432     1.419                        
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   1.692 1.464 dnf 1.458 1.458 1.461 1.445 1.445 1.418   1.461 1.467 1.425 1.480 1.428 1.409 1.461 1.410  
QCISD(T)         1.467   1.471   1.455     1.472 1.477 1.435     1.418 1.471 1.418  
Coupled Cluster CCD   1.648 1.447 1.717 1.444 1.444 1.446 1.431 1.431 1.409   1.446 1.451 1.415       1.446    
CCSD         1.454               1.462 1.422     1.406 1.456 1.407  
CCSD(T)         1.465   1.468   1.452     1.469 1.474 1.433     1.416 1.468 1.417  
CCSD(T)=FULL         1.463             1.468 1.473 1.429     1.413   1.414  
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 2.112 1.441 2.085 1.438 2.259 2.238     1.393
density functional B3LYP 1.733 1.492 1.726 1.489 1.719 1.712     1.419
PBEPBE                 1.428
Moller Plesset perturbation MP2 1.683 1.475 1.663 1.473 1.649 1.635     1.415
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.