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

Geometry Comparison

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


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

Experimental bond length is 1.348  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.386
PM6 1.404
composite G3 1.355
G3B3 1.365
G4 1.367
CBS-Q 1.356

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 1.402 1.379 1.379 1.371 1.355 1.355 1.355 1.355 1.356 1.355 1.353 1.355 1.357 1.354 1.358 1.354
density functional LSDA 1.409 1.376 1.376 1.372 1.354 1.354 1.354 1.351 1.351 1.352     1.355 1.349 1.355  
SVWN   1.376     1.354   1.354                  
BLYP 1.440 1.401 1.401 1.396 1.377 1.377 1.377 1.375 1.375 1.375     1.378 1.372 1.378  
B1B95 1.412 1.382 1.382 1.376 1.356 1.357 1.357 1.356 1.356 1.356     1.358 1.353 1.357  
B3LYP 1.423 1.388 1.388 1.383 1.365 1.365 1.365 1.363   1.363 1.361 1.362 1.366 1.361    
B3LYPultrafine         1.365   1.365             1.361   1.365
B3PW91   1.385 1.385 1.379 1.361 1.360 1.361 1.359   1.359     1.362 1.357 1.362  
mPW1PW91   1.383   1.377 1.358 1.358 1.358 1.356 1.357 1.357     1.360   1.360  
M06-2X         1.360                      
PBEPBE   1.396     1.370 1.370 1.370 1.368 1.368 1.369 1.366   1.371 1.366    
PBEPBEultrafine         1.370                      
PBE1PBE         1.358                      
HSEh1PBE         1.358                      
TPSSh         1.326   1.327             1.326    
Moller Plesset perturbation MP2   1.401 1.401 1.397 1.362 1.362 1.363 1.361 1.361 1.359   1.359 1.367      
MP2=FULL         1.360 1.360 1.362 1.360                
MP3         1.366   1.328                  
MP3=FULL         1.327   1.328                  
B2PLYP         1.364                 1.366    
B2PLYP=FULLultrafine         1.364                      
Configuration interaction CID         1.358                      
Quadratic configuration interaction QCISD   1.406             1.369              
Coupled Cluster CCD         1.366                      

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 1.383 1.365 1.382 1.363 1.377 1.377
density functional B1B95 1.389 1.369        
B3LYP 1.398 1.377 1.397 1.375 1.388 1.388
Moller Plesset perturbation MP2 1.415 1.376 1.409 1.372 1.405 1.405
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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