Geometry Comparison
NO- (nitric oxide anion)
distance is atom 1 (N) to atom 2 (O)
Experimental bond length is 1.258 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 |
1.175 |
| PM3 |
1.198 |
| PM6 |
1.208 |
| composite |
G2 |
1.236 |
| G3 |
1.236 |
| G3B3 |
1.276 |
| CBS-Q |
1.230 |
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) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
1.272 |
1.299 |
1.299 |
1.267 |
1.236 |
1.236 |
1.225 |
1.228 |
1.228 |
1.228 |
1.226 |
1.232 |
1.225 |
1.222 |
1.220 |
1.213 |
1.211 |
| density functional |
LSDA |
1.331 |
1.341 |
1.341 |
1.310 |
1.271 |
1.271 |
1.247 |
1.264 |
1.264 |
1.263 |
|
1.269 |
1.258 |
|
1.238 |
1.227 |
|
| SVWN |
|
1.341 |
|
|
1.274 |
|
1.247 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.359 |
1.373 |
1.373 |
1.342 |
1.300 |
1.300 |
1.274 |
1.294 |
1.294 |
1.292 |
|
1.299 |
1.288 |
|
|
|
|
| B1B95 |
1.320 |
1.337 |
1.337 |
1.304 |
1.267 |
1.267 |
1.246 |
1.260 |
1.260 |
1.259 |
|
1.264 |
1.255 |
1.250 |
1.238 |
1.229 |
1.224 |
| B3LYP |
1.331 |
1.345 |
1.345 |
1.314 |
1.276 |
1.276 |
1.255 |
1.269 |
1.269 |
1.268 |
1.264 |
1.274 |
1.264 |
1.259 |
1.247 |
1.237 |
1.232 |
| B3LYPultrafine |
|
|
|
|
1.276 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.324 |
1.340 |
1.340 |
1.307 |
1.270 |
1.270 |
1.249 |
1.263 |
1.263 |
1.262 |
|
1.267 |
1.258 |
|
|
|
|
| mPW1PW91 |
1.318 |
1.335 |
1.335 |
1.302 |
1.265 |
1.265 |
1.245 |
1.258 |
1.258 |
1.257 |
|
1.263 |
1.253 |
|
|
|
|
| M06-2X |
|
|
|
|
1.259 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.346 |
1.364 |
1.364 |
1.330 |
1.289 |
1.289 |
1.263 |
1.283 |
1.283 |
1.281 |
|
1.287 |
1.277 |
1.272 |
1.255 |
1.244 |
1.236 |
| HSEh1PBE |
|
|
|
|
1.265 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.324 |
1.366 |
1.366 |
1.342 |
1.290 |
1.290 |
1.274 |
1.276 |
1.276 |
1.275 |
1.275 |
1.283 |
1.273 |
1.267 |
1.266 |
1.254 |
1.248 |
| MP2FU |
1.324 |
1.366 |
1.366 |
1.342 |
1.289 |
1.289 |
1.273 |
1.274 |
1.274 |
1.274 |
|
1.282 |
1.269 |
1.264 |
1.265 |
1.247 |
|
| MP3 |
|
|
|
|
1.267 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.401 |
|
|
1.306 |
|
|
|
1.293 |
|
|
|
1.278 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.285 |
|
1.266 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.333 |
1.333 |
1.304 |
1.263 |
|
|
1.249 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.348 |
1.348 |
1.315 |
1.269 |
|
|
1.255 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.377 |
1.377 |
1.342 |
1.287 |
1.287 |
1.270 |
1.272 |
1.272 |
1.271 |
|
1.280 |
1.267 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.294 |
|
|
|
|
|
|
1.287 |
1.277 |
|
1.271 |
1.259 |
|
| Coupled Cluster |
CCD |
|
1.340 |
1.340 |
1.313 |
1.272 |
1.272 |
1.257 |
1.257 |
1.257 |
1.257 |
|
1.265 |
1.254 |
|
1.250 |
1.238 |
|
| CCSD |
|
|
|
|
1.281 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.293 |
|
|
|
|
|
|
1.286 |
1.275 |
1.269 |
1.270 |
1.258 |
|
| CCSD(T)=FULL |
|
|
|
|
1.292 |
|
|
|
|
|
|
|
1.270 |
1.266 |
1.282 |
1.264 |
|
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 |
1.288 |
1.250 |
1.284 |
1.245 |
1.280 |
1.280 |
| density functional |
B3LYP |
1.337 |
1.293 |
1.332 |
1.288 |
1.329 |
1.329 |
| Moller Plesset perturbation |
MP2FC |
1.366 |
1.307 |
1.359 |
1.302 |
1.363 |
1.362 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
