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

Geometry Comparison

HBr (hydrogen bromide)


distance is atom 1 (H) to atom 2 (Br)

Experimental bond length is 1.414  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.450
composite G2 1.419
G3B3 1.439
G4 1.423

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
hartree fock HF   1.432 1.417 1.417 1.419 1.400 1.401 1.416   1.397 1.407 1.407 1.412 1.408 1.407 1.412 1.408 1.407
density functional LSDA 1.439 1.463 1.438 1.448 1.442 1.421 1.424 1.441 1.431 1.416     1.437 1.429   1.436    
SVWN   1.463     1.442   1.424                      
BLYP   1.470 1.447 1.454 1.451 1.429 1.432 1.449   1.425     1.446 1.436   1.444    
B1B95 1.435 1.448 1.428 1.433 1.430 1.411 1.413 1.429 1.420 1.408     1.425 1.418   1.424    
B3LYP 1.437 1.455 1.434 1.440 1.438 1.418 1.419 1.436   1.413   1.424 1.433 1.424 1.424 1.432 1.424 1.424
B3LYPultrafine                                 1.426  
B3PW91   1.452 1.431 1.436 1.434 1.413 1.415 1.432   1.410     1.428 1.422   1.428    
mPW1PW91 1.449 1.449 1.428 1.433 1.431 1.411 1.412 1.429   1.408     1.425 1.419   1.425    
M06-2X         1.432                          
PBEPBE   1.467 1.442 1.449 1.445 1.424 1.426 1.444   1.420 1.432   1.439 1.432   1.439 1.432  
PBEPBEultrafine         1.445                          
PBE1PBE         1.432                          
HSEh1PBE         1.433                          
TPSSh         1.437   1.415             1.423        
Moller Plesset perturbation MP2   1.450 1.429 1.436 1.441 1.406 1.408 1.429   1.404   1.407 1.418 1.405 1.404 1.420 1.407 1.403
MP2=FULL   1.450 1.429 1.435 1.441 1.404 1.406 1.428   1.396     1.417 1.399 1.400 1.419    
MP3         1.440   1.406                      
MP3=FULL         1.445   1.407                      
MP4   1.462     1.443                 1.412        
B2PLYP         1.435                 1.418        
Configuration interaction CID   1.461 1.433 1.444 1.439     1.433                    
CISD   1.463 1.434 1.445 1.440     1.434                    
Quadratic configuration interaction QCISD   1.465 1.437 1.448 1.443 1.410 1.412 1.438   1.409     1.423 1.411        
QCISD(T)         1.445                          
Coupled Cluster CCD   1.463 1.436 1.445 1.443 1.409 1.411 1.437   1.408     1.422          
CCSD         1.443                          
CCSD(T)         1.445           1.423   1.424 1.413   1.426 1.413  
CCSD(T)=FULL         1.444               1.423 1.410   1.425 1.406  

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 1.431   1.434   1.443 1.429
density functional B1B95 1.458          
B3LYP 1.460   1.461   1.467 1.455
Moller Plesset perturbation MP2 1.454   1.456   1.461 1.450
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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