Geometry Comparison
C2H3N3 (1H-1,2,4-Triazole)
distance is atom 1 (N) to atom 7 (C)
Experimental bond length is 1.329 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 |
1.353 |
| PM6 |
1.352 |
| composite |
G3 |
1.297 |
| G3B3 |
1.321 |
| 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 |
|
|
|
|
|
|
|
|
|
| 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 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.317 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.353 |
1.353 |
1.356 |
1.329 |
1.328 |
1.331 |
1.327 |
1.327 |
1.326 |
|
1.324 |
1.334 |
|
|
|
| MP2FU |
|
|
|
|
1.328 |
1.327 |
1.330 |
1.326 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.319 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.323 |
|
1.325 |
|
|
|
|
|
|
|
|
|
| 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 |
MP2FC |
1.377 |
1.343 |
1.370 |
1.339 |
1.367 |
1.366 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
