Geometry Comparison
N3- (azide anion)
distance is atom 1 (N) to atom 2 (N)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.175 |
| composite |
G2 |
1.156 |
| G3 |
1.156 |
| G3B3 |
1.190 |
| CBS-Q |
1.154 |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pCVTZ |
| hartree fock |
HF |
1.202 |
1.176 |
1.176 |
1.175 |
1.156 |
1.156 |
1.156 |
1.151 |
1.151 |
1.149 |
1.148 |
1.155 |
1.147 |
1.157 |
1.147 |
1.146 |
| density functional |
BLYP |
1.278 |
1.235 |
1.235 |
1.230 |
1.208 |
1.208 |
1.207 |
1.202 |
1.202 |
1.199 |
|
1.208 |
1.196 |
|
|
|
| B3LYP |
1.255 |
1.215 |
1.215 |
1.211 |
1.190 |
1.190 |
1.190 |
1.184 |
1.184 |
1.182 |
1.181 |
1.190 |
1.179 |
1.190 |
1.179 |
1.179 |
| B3LYPultrafine |
|
|
|
|
1.190 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.250 |
1.213 |
1.213 |
1.209 |
1.188 |
1.188 |
1.187 |
1.182 |
1.182 |
1.181 |
|
1.187 |
1.177 |
|
|
|
| mPW1PW91 |
1.245 |
1.209 |
1.209 |
1.205 |
1.184 |
1.184 |
1.184 |
1.178 |
1.178 |
1.178 |
|
1.184 |
1.174 |
|
|
|
| M06-2X |
|
|
|
|
1.180 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.268 |
1.231 |
1.231 |
1.225 |
1.203 |
1.203 |
1.202 |
1.197 |
1.197 |
1.196 |
|
1.203 |
1.193 |
|
|
|
| HSEh1PBE |
|
|
|
|
1.184 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.301 |
1.267 |
1.267 |
1.259 |
1.219 |
1.219 |
1.220 |
1.211 |
1.211 |
1.206 |
1.208 |
1.219 |
1.205 |
1.223 |
1.207 |
1.204 |
| MP2FU |
1.301 |
1.266 |
1.266 |
1.258 |
1.218 |
1.218 |
1.219 |
1.210 |
1.210 |
1.203 |
|
1.218 |
1.200 |
|
1.200 |
1.201 |
| MP3 |
|
|
|
|
1.183 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.310 |
|
|
1.230 |
|
|
|
1.224 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.202 |
|
1.202 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.206 |
1.206 |
1.205 |
1.179 |
|
|
1.171 |
|
|
|
|
|
|
|
|
| CISD |
|
1.209 |
1.209 |
1.208 |
1.181 |
|
|
1.173 |
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.225 |
1.225 |
1.223 |
1.195 |
1.195 |
1.195 |
1.187 |
1.187 |
1.183 |
|
|
|
|
|
|
| QCISD(T) |
|
|
|
|
1.205 |
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
1.217 |
1.217 |
1.216 |
1.190 |
1.190 |
1.190 |
1.182 |
1.182 |
1.178 |
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.193 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.204 |
|
|
|
|
|
|
|
1.190 |
|
1.191 |
1.189 |
| CCSD(T)=FULL |
|
|
|
|
1.203 |
|
|
|
|
|
|
|
1.186 |
|
1.186 |
1.187 |
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 |
1.204 |
1.180 |
1.193 |
1.163 |
1.186 |
1.186 |
| density functional |
B3LYP |
1.243 |
1.217 |
1.233 |
1.200 |
1.224 |
1.224 |
| Moller Plesset perturbation |
MP2FC |
1.297 |
1.247 |
1.285 |
1.232 |
1.277 |
1.277 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
