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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 7 (C)

Experimental bond length is 1.329  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.353
PM6 1.352
composite G3 1.297
G3B3 1.321
G4 1.317
CBS-Q 1.297

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 1.321 1.308 1.308 1.311 1.297 1.297 1.299 1.295 1.295 1.296 1.295 1.294 1.299 1.295 1.302 1.295
density functional LSDA 1.366 1.334 1.334 1.335 1.319 1.319 1.320 1.314 1.314 1.317     1.321 1.313 1.321  
SVWN   1.335     1.318   1.319                  
BLYP 1.389 1.351 1.351 1.351 1.335 1.334 1.336 1.331 1.331 1.332     1.336 1.329 1.337  
B1B95 1.360 1.332 1.332 1.332 1.314 1.316 1.317 1.313 1.313 1.314     1.317 1.310 1.317  
B3LYP 1.368 1.336 1.336 1.337 1.321 1.321 1.322 1.318   1.319 1.316 1.316 1.323 1.316    
B3LYPultrafine         1.321   1.322             1.316   1.314
B3PW91   1.335 1.335 1.335 1.319 1.319 1.320 1.316   1.318     1.321 1.315 1.322  
mPW1PW91   1.333   1.333 1.316 1.316 1.317 1.313 1.313 1.315     1.318   1.319  
M06-2X         1.315                      
PBEPBE   1.350     1.331 1.331 1.332 1.327 1.328 1.329 1.326   1.333 1.326    
PBEPBEultrafine         1.331                      
PBE1PBE         1.317                      
HSEh1PBE         1.317                      
TPSSh         1.304   1.305             1.303    
Moller Plesset perturbation MP2   1.353 1.353 1.356 1.329 1.328 1.331 1.327 1.327 1.326   1.324 1.334      
MP2=FULL         1.328 1.327 1.330 1.326                
MP3         1.319   1.304                  
MP3=FULL         1.303   1.305                  
B2PLYP         1.323                 1.316    
B2PLYP=FULLultrafine         1.323                      
Configuration interaction CID         1.309                      
Quadratic configuration interaction QCISD   1.342             1.320              
Coupled Cluster CCD         1.319                      

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 1.325 1.309 1.323 1.304 1.317 1.316
density functional B1B95 1.346 1.329        
B3LYP 1.352 1.333 1.350 1.329 1.343 1.344
Moller Plesset perturbation MP2 1.377 1.343 1.370 1.339 1.367 1.366
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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