return to home page

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

Geometry Comparison

C10H8 (naphthalene)


distance is atom 2 (C) to atom 3 (C)

Experimental bond length is 1.410  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.414
PM6 1.432
composite G2 1.416
G3 1.416
G3B3 1.417
G4 1.418

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 1.425 1.414 1.414 1.416 1.417 1.416 1.418 1.416 1.416 1.415 1.414 1.414 1.419 1.414 1.419 1.414
density functional LSDA 1.422 1.410 1.410 1.411 1.408 1.408 1.409 1.404 1.404 1.405     1.410 1.402 dnf  
SVWN   1.415     1.408   1.414                  
BLYP 1.443         1.425     1.423 1.422         1.428  
B1B95 1.426 1.414 1.414 1.415 1.412 1.412 1.413 1.410 1.410 1.409     1.413 1.406 1.414  
B3LYP 1.434 1.419     1.417 1.417 1.418     1.414 1.412 1.417 1.419 1.412    
B3LYPultrafine         1.417                 1.415   1.416
B3PW91                   1.412         1.416  
mPW1PW91   1.415   1.416 1.413 1.413 1.414 1.411 1.411 1.411     1.414 1.408 1.415  
M06-2X         1.420                      
PBEPBE   1.425     1.421 1.420 1.422 1.418 1.418 1.418 1.416   1.422 1.416    
PBEPBEultrafine         1.426                      
PBE1PBE         1.413                      
HSEh1PBE         1.417                      
TPSSh         1.422   1.423             1.416    
Moller Plesset perturbation MP2   1.429     1.415   1.417 1.417 1.417     1.416 1.423 1.411    
MP3         1.421   1.423                  
MP3=FULL         1.422   1.423                  
B2PLYP         1.421                 1.412    
B2PLYP=FULLultrafine         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 1.436 1.435 1.430 1.426 1.424 1.424
density functional B1B95 1.439 1.435        
B3LYP 1.443 1.438 1.435 1.427 1.429 1.429
Moller Plesset perturbation MP2 1.461 1.438 1.450 1.426 1.446 1.445
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.