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

Geometry Comparison

HSe (Selenium monohydride)


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

Experimental bond length is 1.475  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.471
PM6 1.465
composite G2 1.471
G3B3 1.489
G4 1.474

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 1.447 1.479 1.468 1.462 1.471 1.447 1.447 1.467 1.457 1.452 1.456 1.457 1.462 1.458 1.456 1.462   1.457
ROHF 1.446 1.478 1.468 1.461 1.471 1.447 1.447 1.467 1.457 1.451     1.461 1.458   1.461 1.457  
density functional LSDA 1.471 1.510 1.493 1.494 1.496 1.471 1.471 1.490 1.481 1.472     1.488 1.480   1.488    
SVWN   1.510         1.471                      
BLYP 1.468 1.516 1.502 1.502 1.506 1.480 1.481 1.501         1.499 1.489        
B1B95 1.468 1.496 1.482 1.480   1.460 1.460 1.480 1.471 1.463     1.477 1.468   1.475    
B3LYP 1.468 1.502 1.489 1.487 1.492 1.466 1.466 1.486       1.476 1.484 1.476 1.474 1.483 1.475 1.474
B3LYPultrafine                                 1.475  
B3PW91 1.469 1.501 1.486 1.484 1.488 1.463 1.463 1.483         1.480 1.473        
mPW1PW91 1.467 1.497 1.483 1.480 1.485 1.460 1.460 1.480         1.477 1.470        
M06-2X         1.481                          
PBEPBE 1.479 1.515 1.498 1.498 1.501 1.475 1.476 1.497   1.477     1.493 1.485   1.492 1.485  
PBE1PBE         1.486                          
HSEh1PBE         1.487                          
TPSSh         1.489   1.461             1.473        
Moller Plesset perturbation MP2 1.463 1.495 1.481 1.480 1.487 1.453 1.453 1.482       1.456 1.467 1.454 1.450 1.469   1.449
MP2=FULL 1.463 1.495 1.481 1.479 1.486 1.450 1.451 1.479         1.466 1.449 1.445 1.468    
MP3             1.453                      
MP3=FULL         1.496   1.451                      
MP4   1.508     1.497                 1.461        
B2PLYP         1.488                 1.466        
Configuration interaction CID   1.508 1.488 1.491 1.494     1.489                    
CISD   1.511 1.489 1.493 1.495     1.490                    
Quadratic configuration interaction QCISD   1.512 1.492 1.494 1.498 1.459 1.460 1.494         1.475 1.461        
QCISD(T)         1.500               1.475 1.463   1.478    
Coupled Cluster CCD   1.510 1.491 1.492 1.497 1.458 1.458 1.492         1.473 1.460        
CCSD(T)         1.500           1.473   1.475 1.463   1.478    

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 1.488   1.485   1.489 1.477
density functional B1B95 1.513          
B3LYP 1.514   1.511   1.511 1.502
PBEPBE 1.526   1.524   1.524 1.515
Moller Plesset perturbation MP2 1.509   1.506   1.505 1.496
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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