Geometry Comparison
CH2NN (diazomethane)
distance is atom 1 (C) to atom 2 (N)
Experimental bond length is 1.300 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 |
AM1 |
1.298 |
| PM3 |
1.295 |
| PM6 |
1.284 |
| composite |
G2 |
1.280 |
| G3 |
1.280 |
| CBS-Q |
1.282 |
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 |
cc-pCVDZ |
cc-pCVTZ |
| hartree fock |
HF |
1.282 |
1.281 |
1.281 |
1.279 |
1.280 |
1.281 |
1.285 |
1.284 |
1.285 |
1.279 |
1.283 |
1.283 |
1.288 |
1.284 |
1.289 |
|
1.287 |
1.284 |
| density functional |
LSDA |
1.319 |
1.290 |
1.290 |
1.289 |
1.286 |
1.286 |
1.287 |
1.285 |
1.285 |
1.282 |
|
|
1.291 |
1.283 |
1.291 |
|
|
|
| SVWN |
|
1.290 |
|
|
1.285 |
|
1.287 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.341 |
1.310 |
1.310 |
1.309 |
1.304 |
1.304 |
1.307 |
1.305 |
1.305 |
1.300 |
|
|
|
1.303 |
|
|
|
|
| B1B95 |
1.317 |
1.294 |
1.294 |
1.292 |
1.289 |
1.289 |
1.291 |
1.290 |
1.290 |
1.286 |
1.287 |
|
1.294 |
1.288 |
1.294 |
1.287 |
|
|
| B3LYP |
|
|
1.298 |
1.297 |
1.294 |
1.294 |
1.296 |
1.294 |
1.295 |
|
|
1.292 |
1.299 |
1.292 |
1.299 |
|
|
|
| B3LYPultrafine |
|
|
|
|
1.294 |
|
1.296 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.319 |
1.296 |
1.296 |
1.294 |
1.291 |
1.291 |
1.293 |
1.291 |
1.292 |
1.288 |
|
|
1.296 |
1.289 |
|
|
|
|
| mPW1PW91 |
1.315 |
1.293 |
1.293 |
1.292 |
1.288 |
1.289 |
1.291 |
1.289 |
1.290 |
1.286 |
|
|
1.294 |
1.287 |
|
|
|
|
| M06-2X |
|
|
|
|
1.291 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.332 |
1.305 |
1.305 |
1.303 |
1.299 |
1.299 |
1.301 |
1.299 |
1.300 |
1.296 |
|
|
1.304 |
1.298 |
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.288 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.412 |
1.336 |
1.336 |
1.337 |
1.312 |
1.314 |
1.319 |
1.320 |
1.320 |
1.305 |
|
1.311 |
1.328 |
1.310 |
1.329 |
1.310 |
1.327 |
1.309 |
| MP2FU |
1.412 |
1.336 |
1.336 |
1.337 |
1.312 |
1.312 |
1.315 |
1.318 |
1.318 |
1.301 |
|
|
1.327 |
1.305 |
|
|
1.326 |
1.306 |
| MP3 |
|
|
|
|
1.300 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
1.341 |
1.326 |
|
|
1.309 |
|
|
|
1.313 |
1.303 |
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.298 |
|
1.301 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.307 |
|
|
1.293 |
|
|
|
|
1.286 |
|
|
|
|
|
|
|
|
| CISD |
|
1.306 |
|
|
1.293 |
|
|
|
|
1.286 |
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.328 |
1.312 |
|
1.313 |
1.299 |
1.300 |
1.302 |
1.301 |
1.302 |
1.293 |
|
|
1.309 |
1.297 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.305 |
|
|
|
1.308 |
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.334 |
1.316 |
|
1.317 |
1.301 |
1.301 |
1.304 |
1.303 |
1.304 |
1.294 |
|
|
1.311 |
1.299 |
|
|
|
|
| CCSD |
|
|
|
|
1.299 |
|
|
|
1.303 |
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.305 |
|
|
|
1.308 |
|
|
|
1.314 |
1.302 |
1.317 |
1.302 |
1.314 |
1.302 |
| CCSD(T)=FULL |
|
|
|
|
1.303 |
|
|
|
|
|
|
|
1.313 |
|
|
|
1.312 |
1.300 |
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 |
1.292 |
1.291 |
1.290 |
1.293 |
1.290 |
1.290 |
| density functional |
B1B95 |
1.309 |
1.303 |
|
|
|
|
| B3LYP |
1.316 |
1.309 |
1.313 |
1.308 |
1.309 |
1.309 |
| Moller Plesset perturbation |
MP2FC |
1.373 |
1.342 |
1.371 |
1.340 |
1.356 |
1.356 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
