return to home page

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

Geometry Comparison

C2H3N3 (1H-1,2,4-Triazole)


distance is atom 5 (N) to atom 7 (C)

Experimental bond length is 1.377  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.383
PM6 1.410
composite G3 1.330
G3B3 1.351
G4 1.349
CBS-Q 1.331

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 1.374 1.347 1.347 1.343 1.329 1.330 1.330 1.330 1.330 1.326 1.325 1.329 1.332 1.326 1.331 1.325
density functional LSDA 1.389 1.361 1.361 1.359 1.347 1.347 1.348 1.345 1.345 1.344     1.350 1.342 1.348  
SVWN   1.361     1.348   1.348                  
BLYP 1.410 1.378 1.378 1.377 1.365 1.365 1.366 1.364 1.364 1.362     1.368 1.359 1.366  
B1B95 1.387 1.360 1.360 1.357 1.343 1.344 1.345 1.343 1.344 1.341     1.346 1.338 1.344  
B3LYP 1.396 1.366 1.366 1.364 1.351 1.351 1.352 1.351   1.348 1.346 1.349 1.354 1.346    
B3LYPultrafine         1.351   1.352             1.346   1.346
B3PW91   1.363 1.362 1.360 1.348 1.348 1.348 1.346   1.345     1.350 1.343 1.349  
mPW1PW91   1.360   1.357 1.345 1.345 1.345 1.344 1.344 1.342     1.347   1.346  
M06-2X         1.347                      
PBEPBE   1.373     1.359 1.359 1.360 1.358 1.358 1.356 1.354   1.361 1.354    
PBEPBEultrafine         1.359                      
PBE1PBE         1.345                      
HSEh1PBE         1.345                      
TPSSh         1.324   1.325             1.324    
Moller Plesset perturbation MP2   1.378 1.378 1.378 1.354 1.354 1.355 1.355 1.356 1.350   1.351 1.360      
MP2=FULL         1.353 1.353 1.354 1.353                
MP3         1.348   1.325                  
MP3=FULL         1.323   1.325                  
B2PLYP         1.351                 1.347    
B2PLYP=FULLultrafine         1.351                      
Configuration interaction CID         1.338                      
Quadratic configuration interaction QCISD   1.375             1.350              
Coupled Cluster CCD         1.349                      

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 1.360 1.341 1.355 1.338 1.352 1.352
density functional B1B95 1.377 1.359        
B3LYP 1.384 1.366 1.377 1.362 1.373 1.373
Moller Plesset perturbation MP2 1.403 1.369 1.392 1.365 1.391 1.390
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.