Geometry Comparison
N2O3 (Dinitrogen trioxide)
distance is atom 2 (N) to atom 5 (O)
Experimental bond length is 1.217 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 |
1.675 |
| PM6 |
1.206 |
| composite |
G2 |
1.177 |
| G3 |
1.177 |
| G3B3 |
1.207 |
| CBS-Q |
1.170 |
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 |
1.263 |
1.217 |
1.217 |
1.202 |
1.177 |
1.177 |
1.178 |
1.169 |
1.169 |
1.171 |
1.168 |
1.170 |
1.171 |
1.169 |
1.175 |
1.602 |
| density functional |
LSDA |
1.292 |
1.242 |
1.242 |
1.228 |
1.203 |
1.203 |
1.204 |
1.194 |
1.194 |
1.197 |
|
|
1.199 |
1.193 |
1.201 |
|
| SVWN |
|
1.242 |
|
|
1.203 |
|
1.204 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.320 |
1.273 |
1.273 |
1.254 |
1.226 |
1.226 |
1.227 |
1.218 |
1.218 |
1.219 |
|
|
1.222 |
1.217 |
1.984 |
|
| B1B95 |
1.288 |
1.243 |
1.243 |
1.226 |
1.198 |
1.200 |
1.201 |
1.192 |
1.192 |
1.194 |
|
|
1.195 |
1.190 |
1.196 |
|
| B3LYP |
1.862 |
1.250 |
1.250 |
1.234 |
1.207 |
1.207 |
1.209 |
1.200 |
1.200 |
1.201 |
1.869 |
1.201 |
1.203 |
1.198 |
1.206 |
|
| B3LYPultrafine |
|
|
|
|
1.207 |
|
1.209 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.291 |
1.246 |
1.246 |
1.228 |
1.203 |
1.203 |
1.203 |
1.195 |
1.195 |
1.197 |
|
|
1.198 |
1.194 |
1.830 |
|
| mPW1PW91 |
1.287 |
1.242 |
1.242 |
1.225 |
1.199 |
1.199 |
1.200 |
1.191 |
1.191 |
1.193 |
|
|
1.194 |
1.191 |
1.800 |
|
| M06-2X |
|
|
|
|
1.198 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.307 |
1.265 |
1.265 |
1.245 |
1.217 |
1.217 |
1.218 |
1.210 |
1.210 |
1.211 |
1.936 |
|
1.213 |
1.209 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.217 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.199 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.310 |
1.278 |
1.278 |
1.259 |
1.221 |
1.221 |
1.223 |
1.208 |
1.208 |
1.208 |
|
1.211 |
1.212 |
1.207 |
1.218 |
|
| MP2FU |
1.310 |
1.278 |
1.278 |
1.259 |
1.220 |
1.220 |
1.222 |
1.207 |
1.207 |
1.205 |
|
|
1.211 |
1.203 |
|
|
| MP3 |
|
|
|
|
1.202 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.231 |
|
|
|
1.218 |
1.216 |
|
|
|
1.217 |
|
|
| B2PLYP |
|
|
|
|
1.215 |
|
1.217 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.238 |
|
|
1.194 |
|
|
|
|
1.181 |
|
|
|
|
|
|
| CISD |
|
1.241 |
|
|
1.195 |
|
|
|
|
1.182 |
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.304 |
1.266 |
|
1.248 |
1.213 |
1.213 |
1.215 |
1.200 |
1.200 |
1.200 |
|
|
1.204 |
1.198 |
|
|
| QCISD(T) |
|
|
|
|
1.220 |
|
|
|
1.207 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.296 |
1.252 |
|
1.236 |
1.206 |
1.206 |
1.207 |
1.193 |
1.193 |
1.193 |
|
|
1.197 |
1.191 |
|
|
| CCSD |
|
|
|
|
1.211 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.219 |
|
|
|
1.206 |
|
|
|
|
1.206 |
|
|
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 |
1.230 |
1.193 |
1.227 |
1.187 |
1.216 |
1.216 |
| density functional |
B1B95 |
1.252 |
1.216 |
|
|
|
|
| B3LYP |
1.264 |
1.227 |
1.261 |
1.221 |
1.250 |
1.250 |
| Moller Plesset perturbation |
MP2FC |
1.292 |
1.241 |
1.286 |
1.236 |
1.279 |
1.279 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
