Geometry Comparison
C2H3N3 (1H-1,2,4-Triazole)
distance is atom 2 (C) to atom 4 (N)
Experimental bond length is 1.305 Å
original data displayed. press to display differences
differences displayed. press to display original data
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 |
| 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 |
|
|
|
|
|
|
|
|
|
| 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 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.321 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.364 |
1.364 |
1.366 |
1.340 |
1.340 |
1.341 |
1.338 |
1.338 |
1.337 |
|
1.334 |
1.345 |
|
|
|
| MP2FU |
|
|
|
|
1.338 |
1.338 |
1.340 |
1.337 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.324 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.329 |
|
1.330 |
|
|
|
|
|
|
|
|
|
| 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 |
MP2FC |
1.393 |
1.356 |
1.385 |
1.351 |
1.382 |
1.382 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
