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

Geometry Comparison

PH (phosphorus monohydride)


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

Experimental bond length is 1.418  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.353
PM3 1.339
PM6 1.469
composite G2 1.411
G3 1.411
G3B3 1.437
G4 1.430
CBS-Q 1.411

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 1.397 1.439 1.410 1.444 1.411 1.412 1.412 1.413 1.413 1.412 1.411 1.418 1.425 1.414 1.411 1.424 1.414 1.411 1.411
ROHF   1.440 1.411   1.412 1.414 1.413 1.414         1.427 1.416          
density functional LSDA 1.432 1.445 1.445 1.484 1.448 1.446 1.446 1.447 1.444 1.441     1.455 1.441   1.454 1.441    
SVWN   1.478         1.446                        
BLYP 1.443 1.477 1.445 1.485 1.450 1.447 1.447 1.447 1.444 1.442     1.457 1.440   1.456      
B1B95 1.424 1.428 1.428 1.465 1.432 1.431 1.430 1.431 1.429 1.427     1.440 1.427 1.424 1.439 1.427 1.424  
B3LYP 1.429 1.463 1.432 1.470 1.437 1.434 1.434 1.434 1.432 1.430 1.426 1.435 1.445 1.429 1.426 1.443 1.429 1.425 1.426
B3LYPultrafine         1.437                       1.429    
B3PW91 1.427 1.463 1.433 1.468 1.434 1.433 1.433 1.434 1.432 1.430     1.443 1.430   1.443      
mPW1PW91 1.424 1.459 1.429 1.465 1.431 1.430 1.430 1.431 1.430 1.428     1.440 1.428   1.440      
M06-2X         1.426                            
PBEPBE 1.440 1.477 1.445 1.483 1.448 1.447 1.446 1.448 1.445 1.443 1.438   1.456 1.443 1.439 1.454 1.442 1.439 1.440
PBEPBEultrafine         1.448                            
PBE1PBE         1.433                            
HSEh1PBE         1.433                            
TPSSh         1.431   1.430             1.428          
Moller Plesset perturbation MP2 1.414 1.458 1.420 1.466 1.424 1.415 1.414 1.424 1.416 1.417   1.421 1.431 1.419 1.416 1.433 1.419 1.416 1.415
MP2=FULL 1.414 1.458 1.420 1.466 1.424 1.414 1.413 1.424 1.416 1.415     1.430 1.415 1.411 1.432 1.414 1.411 1.412
MP3         1.430   1.417                        
MP3=FULL         1.431                            
MP4   1.470     1.434     1.436 1.421         1.427          
B2PLYP         1.429                 1.424          
Configuration interaction CID   1.467 1.425 1.475 1.430     1.430           1.424          
CISD   1.469 1.426 1.477 1.431     1.431           1.425          
Quadratic configuration interaction QCISD   1.474 1.431 1.481 1.436 1.422 1.422 1.436 1.423 1.423     1.439 1.425         1.421
QCISD(T)         1.438 1.425 1.425 1.440         1.441 1.427   1.443 1.427    
Coupled Cluster CCD   1.472 1.429 1.480 1.435 1.421 1.420 1.434 1.422 1.422     1.438 1.424   1.439 1.424    
CCSD         1.435 1.424 1.423 1.437         1.442 1.427          
CCSD(T)   1.473     1.438 1.425 1.425 1.440 1.426   1.426   1.441 1.427 1.424 1.443 1.427   1.424
CCSD(T)=FULL         1.438                   1.419     1.418 1.420

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 1.459 1.431 1.456 1.431 1.446 1.439
density functional B1B95 1.486 1.454        
B3LYP 1.485 1.453 1.483 1.452 1.470 1.461
Moller Plesset perturbation MP2 1.481 1.445 1.478 1.444 1.464 1.456
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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