return to home page

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

Geometry Comparison

C6H5NH2 (aniline)


distance is atom 1 (C) to atom 2 (C)

Experimental bond length is 1.392  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.402
PM6 1.422
composite G2 1.393
G3 1.393
G3B3 1.406
G4 1.402

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.394 1.395 1.395 1.397 1.390 1.393 1.394 1.392 1.392 1.390 1.389 1.389 1.395 1.389   1.389
density functional LSDA 1.417 1.406 1.406 1.406 1.401 1.401 1.401 1.398 1.398 1.397     1.404 1.394 1.402  
SVWN   1.402     1.401   1.400                  
BLYP 1.435 1.423     1.416 1.416     1.414 1.413         1.418  
B1B95 1.413 1.406 1.406 1.406 1.400 1.400 1.401 1.398 1.398 1.397     1.402 1.393 1.400  
B3LYP 1.421 1.411   1.411 1.405 1.405 1.406     1.402 1.399 1.401 1.408      
B3LYPultrafine         1.405                 1.399   1.399
B3PW91   1.410     1.404         1.401         1.405  
mPW1PW91   1.407   1.407 1.401       1.399 1.398         1.402  
M06-2X         1.401                      
PBEPBE   1.420     1.413 1.413 1.414 1.411 1.411 1.410 1.407   1.415 1.407    
PBEPBEultrafine         1.413                      
PBE1PBE         1.402                      
HSEh1PBE         1.402                      
TPSSh         1.408   1.408             1.401    
Moller Plesset perturbation MP2   1.416   1.419 1.402 1.402 1.403 1.392 1.405 1.399   1.400 1.411 1.399    
MP2=FULL   1.416     1.401                 1.392    
MP3         1.401   1.402                  
MP3=FULL         1.401   1.402                  
B2PLYP         1.405                 1.399    
B2PLYP=FULLultrafine         1.403                      
Quadratic configuration interaction QCISD         1.403                      
Coupled Cluster CCD         1.401                      

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 1.418 1.412 1.409 1.400 1.404 1.403
density functional B1B95 1.430 1.423        
B3LYP 1.433 1.426 1.425 1.414 1.419 1.419
Moller Plesset perturbation MP2 1.447 1.426 1.434 1.412 1.431 1.431
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.