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

Geometry Comparison

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


distance is atom 2 (C) to atom 4 (N)

Experimental bond length is 1.305  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.351
PM6 1.365
composite G3 1.294
G3B3 1.325
G4 1.318
CBS-Q 1.293

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 1.326 1.306 1.306 1.308 1.294 1.294 1.295 1.292 1.292 1.292 1.290 1.290 1.296 1.291 1.297 1.291
density functional LSDA 1.379 1.343 1.343 1.342 1.326 1.326 1.326 1.321 1.321 1.324     1.327 1.319 1.327  
SVWN   1.343     1.326   1.326                  
BLYP 1.401 1.358 1.358 1.358 1.341 1.341 1.342 1.337 1.337 1.338     1.343 1.334 1.342  
B1B95 1.370 1.337 1.337 1.336 1.318 1.320 1.321 1.316 1.317 1.318     1.321 1.314 1.320  
B3LYP 1.378 1.340 1.340 1.341 1.325 1.326 1.326 1.322   1.323 1.319 1.320 1.327 1.320    
B3LYPultrafine         1.325   1.326             1.319   1.315
B3PW91   1.341 1.341 1.340 1.324 1.324 1.324 1.320   1.322     1.325 1.318 1.325  
mPW1PW91   1.337   1.336 1.321 1.321 1.321 1.317 1.317 1.319     1.322   1.322  
M06-2X         1.319                      
PBEPBE   1.357     1.338 1.338 1.338 1.334 1.334 1.336 1.331   1.339 1.332    
PBEPBEultrafine         1.338                      
PBE1PBE         1.321                      
HSEh1PBE         1.321                      
TPSSh         1.316   1.316             1.314    
Moller Plesset perturbation MP2   1.364 1.364 1.366 1.340 1.340 1.341 1.338 1.338 1.337   1.334 1.345      
MP2=FULL         1.338 1.338 1.340 1.337                
MP3         1.324   1.315                  
MP3=FULL         1.314   1.315                  
B2PLYP         1.329                 1.318    
B2PLYP=FULLultrafine         1.328                      
Configuration interaction CID         1.311                      
Quadratic configuration interaction QCISD   1.347             1.322              
Coupled Cluster CCD         1.324                      

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 1.324 1.307 1.321 1.301 1.316 1.316
density functional B1B95 1.355 1.335        
B3LYP 1.360 1.339 1.356 1.333 1.351 1.351
Moller Plesset perturbation MP2 1.393 1.356 1.385 1.351 1.382 1.382
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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