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

Geometry Comparison

PN (Phosphorus mononitride)


distance is atom 1 (N) to atom 2 (P)

Experimental bond length is 1.491  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.414
PM6 1.477
composite G2 1.455
G3 1.455
G3B3 1.495
G4 1.482
CBS-Q 1.454

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 cc-pV(T+d)Z
hartree fock HF 1.459 1.511 1.462 1.510 1.455 1.455 1.455 1.451 1.451 1.450 1.446 1.458 1.462 1.453 1.448 1.465 1.453 1.448 1.448
density functional LSDA 1.528 1.557 1.508 1.558 1.500 1.500 1.499 1.493 1.493 1.492     1.507 1.491   1.507      
SVWN   1.557     1.500   1.499                        
BLYP 1.541 1.572 1.523 1.574 1.515 1.515   1.509 1.509 1.506     1.522 1.506   1.521      
B1B95 1.512 1.545 1.497 1.546 1.487 1.489 1.488 1.484 1.484 1.482     1.496 1.482   1.495      
B3LYP 1.517 1.551 1.502 1.552 1.495 1.495 1.494 1.489   1.487 1.481 1.495 1.502 1.488 1.483 1.502 1.488 1.483 1.483
B3LYPultrafine         1.495                       1.483    
B3PW91   1.550 1.501 1.550 1.493 1.493 1.492 1.487   1.486     1.500 1.487   1.501      
mPW1PW91   1.546   1.546 1.489 1.489 1.488 1.484 1.484 1.482     1.496 1.483   1.497      
M06-2X         1.480                            
PBEPBE   1.570     1.512 1.512 1.511 1.506 1.506 1.505 1.498     1.505     1.505   1.500
PBEPBEultrafine         1.512                            
PBE1PBE         1.490                            
HSEh1PBE         1.490                            
TPSSh         1.491   1.491             1.486          
Moller Plesset perturbation MP2   1.645 1.552 1.656 1.510 1.537 1.536 1.527 1.528 1.527   1.540 1.549 1.506 1.519 1.552 1.529 1.520 1.522
MP2=FULL   1.646     1.510 1.536 1.535 1.527         1.549 1.503 1.515 1.550     1.516
MP3         1.485   1.483                        
MP3=FULL         1.482                            
MP4         1.538     1.531           1.535          
B2PLYP         1.511                 1.493          
Configuration interaction CID         1.486     1.479                      
CISD         1.488                            
Quadratic configuration interaction QCISD   1.575     1.504   1.503 1.496 1.496       1.514           1.491
QCISD(T)         1.514     1.506                      
Coupled Cluster CCD         1.498     1.490         1.508            
CCSD         1.501     1.493                      
CCSD(T)   1.583     1.513 1.513 1.512 1.505 1.505   1.498     1.507         1.502

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 1.556 1.504        
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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