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

Geometry Comparison

AsH3 (Arsine)


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

Experimental bond length is 1.511  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.523
composite G2 1.523
G3B3 1.532
G4 1.522
CBS-Q 1.524

Calculated bond length in Å
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.521 1.522 1.507 1.523 1.502 1.499 1.514 1.509 1.513 1.510 1.509 1.514 1.510
density functional SVWN 1.553     1.545   1.518              
BLYP 1.562 1.555 1.547 1.557 1.532 1.529 1.545   1.549 1.538      
B1B95 1.540 1.534 1.525 1.536 1.512 1.509 1.525   1.527 1.519   1.526  
B3LYP 1.546 1.541 1.532 1.543 1.518 1.516 1.531 1.526 1.534 1.525 1.523 1.533 1.525
B3LYPultrafine       1.542                 1.524
B3PW91 1.545 1.539 1.529 1.539 1.515 1.512 1.528   1.530 1.522      
mPW1PW91 1.542 1.536 1.525 1.536 1.512 1.509 1.525   1.527 1.520      
M06-2X       1.535                  
PBEPBE 1.562 1.552 1.544 1.552 1.527 1.525 1.541   1.544 1.535   1.542  
PBEPBEultrafine       1.552                  
PBE1PBE       1.537                  
HSEh1PBE       1.538                  
TPSSh       1.917   1.916       1.916      
Moller Plesset perturbation MP2 1.537 1.532 1.525 1.916 1.504 1.502 1.526 1.503 1.516 1.915 1.492 1.518 1.499
MP2=FULL 1.537 1.532 1.523 1.916 1.501 1.499 1.521   1.514 1.915      
MP3       1.543   1.916              
MP3=FULL       1.916   1.916              
MP4 1.550     1.548                  
B2PLYP       1.538           1.916      
Configuration interaction CID 1.547 1.538 1.533 1.544     1.532            
CISD 1.549 1.539 1.534 1.545     1.533            
Quadratic configuration interaction QCISD 1.554 1.544 1.539 1.550 1.511 1.508 1.539   1.523 1.508      
QCISD(T) 1.555     1.552 1.512 1.510 1.541   1.525 1.510   1.528  
Coupled Cluster CCD 1.552 1.542 1.537 1.548 1.509 1.507 1.537   1.522 1.507      
CCSD(T) 1.555     1.552 1.512 1.510 1.541   1.525 1.510   1.528  
CCSD(T)=FULL       1.550                  

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 1.520   1.519   1.515 1.515
density functional B3LYP 1.546   1.547   1.540 1.539
Moller Plesset perturbation MP2 1.543   1.542   1.532 1.534
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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