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

Geometry Comparison

AsH (Arsenic monohydride)


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

Experimental bond length is 1.535  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.522
PM6 1.520
composite G2 1.530
G3 1.521
G3B3 1.548
G4 1.532
CBS-Q 1.530

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.464 1.536 1.530 1.522 1.530 1.506 1.504 1.524 1.515 1.510 1.516 1.520 1.516 1.514 1.519 1.516 1.514
ROHF   1.537 1.531 1.523 1.530 1.507 1.527 1.524 1.516     1.521 1.518 1.516 1.521 1.517 1.516
density functional LSDA 1.468 1.553 1.553 1.552 1.554 1.528 1.528 1.545 1.538 1.531 1.538 1.546 1.536   1.544 1.536  
SVWN   1.563     1.554 1.528 1.528 1.545 1.538 1.531   1.546 1.536   1.544 1.536  
BLYP 1.477 1.571 1.564 1.562 1.566 1.538 1.539 1.557 1.548 1.542 1.549 1.558 1.548        
B1B95 1.474 1.542 1.542 1.539 1.543 1.543 1.517 1.536 1.527 1.521 1.528 1.535 1.526   1.533 1.526  
B3LYP 1.473 1.557 1.550 1.547 1.551 1.525 1.524 1.543 1.535 1.529 1.535 1.543 1.534 1.532 1.541 1.533 1.531
B3LYPultrafine         1.551             1.543 1.533   1.541 1.533  
B3PW91 1.476 1.557 1.548 1.544 1.547 1.522 1.521 1.540 1.532 1.525 1.532 1.539 1.531        
mPW1PW91 1.475 1.554 1.545 1.541 1.544 1.519 1.518 1.537 1.529 1.522 1.529 1.535 1.528   1.535 1.528  
M06-2X 1.466 1.550 1.543 1.535 1.539 1.514 1.513 1.534 1.525 1.520 1.527 1.530 1.524   1.529 1.524  
PBEPBE 1.480 1.571 1.562 1.558 1.561 1.535 1.534 1.554 1.545 1.538 1.546 1.552 1.544   1.551 1.544  
PBEPBEultrafine         1.562             1.553 1.545   1.551 1.544  
PBE1PBE 1.475 1.547 1.547 1.542 1.545 1.545 1.519 1.539 1.530 1.524 1.531 1.537 1.530   1.536 1.530  
HSEh1PBE 1.475 1.556 1.548 1.543 1.547 1.521 1.520 1.540 1.531 1.525 1.532 1.538 1.531   1.537 1.530  
TPSSh         1.547   1.518           1.530        
Moller Plesset perturbation MP2 1.483 1.553 1.542 1.541 1.545 1.510 1.509 1.539 1.520 1.515 1.511 1.524 1.509 1.502 1.525 1.509 1.499
MP2=FULL 1.482 1.553 1.542 1.540 1.543 1.507 1.506 1.534 1.512 1.504 1.513 1.523 1.502 1.486 1.523 1.500 1.480
ROMP2 1.480 1.541 1.541 1.538 1.545 1.511 1.510 1.537 1.521 1.516   1.525 1.510   1.526    
MP3         1.552   1.511                    
MP3=FULL         1.553   1.507                    
MP4   1.567     1.557       1.526   1.518 1.530 1.516   1.533 1.517  
MP4=FULL   1.567     1.555       1.519     1.530 1.510   1.531 1.508  
B2PLYP         1.547                        
Configuration interaction CID   1.565 1.548 1.551 1.551     1.546                  
CISD   1.566 1.550 1.552 1.553     1.547                  
Quadratic configuration interaction QCISD   1.572 1.555 1.558 1.559 1.518 1.517 1.552 1.528 1.522 1.520 1.533 1.517   1.534 1.517  
QCISD(T)         1.561           1.523 1.536 1.520   1.536 1.520  
Coupled Cluster CCD   1.570 1.553 1.556 1.557 1.516 1.516 1.551 1.527 1.521 1.519 1.532 1.516   1.533 1.516  
CCSD         1.558           1.520 1.533 1.517 1.511 1.534 1.517 1.508
CCSD=FULL         1.557           1.522 1.532 1.512 1.497 1.532 1.509 1.490
CCSD(T)         1.561           1.523 1.536 1.520 1.514 1.536 1.520 1.512
CCSD(T)=FULL         1.559           1.525 1.535 1.514 1.499 1.534 1.512 1.493

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 1.546   1.540   1.545 1.536
density functional B3LYP 1.571   1.567   1.566 1.559
Moller Plesset perturbation MP2 1.569   1.564   1.563 1.557
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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