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

Geometry Comparison

C5H5N (Pyridine)


distance is atom 3 (C) to atom 5 (C)

Experimental bond length is 1.390  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.396
PM6 1.425
composite G2 1.385
G3 1.385
G3B3 1.396
G4 1.394

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 Sadlej_pVTZ
hartree fock HF 1.388 1.383 1.383 1.386 1.385 1.385 1.387 1.385 1.385 1.382 1.382 1.385 1.388 1.382 1.389 1.382 1.387
density functional LSDA 1.404 1.391 1.391 1.394 1.391 1.391 1.392 1.387 1.387 1.387     1.393 1.384 1.393    
SVWN   1.395     1.391   1.395                    
BLYP 1.423 1.406   1.409 1.406 1.406 1.408   1.404 1.403     1.409 1.400 1.409    
B1B95 1.403 1.392 1.392 1.394 1.391 1.392 1.392 1.389 1.389 1.388     1.393 1.385 1.392    
B3LYP 1.410 1.396 1.396 1.399 1.396 1.396 1.398 1.394   1.393 1.391 1.396 1.398 1.390     1.399
B3LYPultrafine         1.396   1.398             1.391   1.392  
B3PW91   1.395 1.395 1.397 1.394 1.394   1.392   1.391     1.396 1.389 1.396    
mPW1PW91   1.393   1.395 1.392 1.392 1.393 1.390 1.390 1.390     1.394   1.394    
M06-2X         1.397                        
PBEPBE   1.404     1.403 1.403 1.404 1.400 1.400 1.400 1.397   1.405 1.397     1.406
PBEPBEultrafine         1.403                        
PBE1PBE         1.393                        
HSEh1PBE         1.397                        
TPSSh         1.400   1.401             1.393      
Moller Plesset perturbation MP2   1.404 1.404 1.410 1.396 1.395 1.400 1.398 1.398 1.393   1.396 1.405 1.394     1.406
MP2=FULL         1.394     1.397           1.388      
MP3         1.395   1.397                    
MP3=FULL         1.396                        
B2PLYP         1.400                        
B2PLYP=FULLultrafine         1.397                        
Quadratic configuration interaction QCISD   1.394             1.399                

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 1.411 1.407 1.401 1.394 1.395 1.395
density functional B1B95 1.422 1.418        
B3LYP 1.426 1.420 1.415 1.407 1.409 1.409
Moller Plesset perturbation MP2 1.443 1.423 1.428 1.407 1.425 1.424
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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