Geometry Comparison
C2H3N3 (1H-1,2,4-Triazole)
distance is atom 1 (N) to atom 2 (C)
Experimental bond length is 1.348 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 |
1.386 |
| PM6 |
1.404 |
| composite |
G3 |
1.355 |
| G3B3 |
1.365 |
| 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 |
|
|
|
|
|
|
|
|
|
| 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 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.358 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.401 |
1.401 |
1.397 |
1.362 |
1.362 |
1.363 |
1.361 |
1.361 |
1.359 |
|
1.359 |
1.367 |
|
|
|
| MP2FU |
|
|
|
|
1.360 |
1.360 |
1.362 |
1.360 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.366 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.364 |
|
1.365 |
|
|
|
|
|
|
|
|
|
| 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 |
MP2FC |
1.415 |
1.376 |
1.409 |
1.372 |
1.405 |
1.405 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
