Geometry Comparison
N2O3 (Dinitrogen trioxide)
distance is atom 1 (N) to atom 3 (O)
Experimental bond length is 1.142 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 |
3.091 |
| PM6 |
1.158 |
| composite |
G2 |
1.132 |
| G3 |
1.132 |
| G3B3 |
1.148 |
| CBS-Q |
1.122 |
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 |
1.211 |
1.152 |
1.152 |
1.146 |
1.132 |
1.132 |
1.129 |
1.120 |
1.120 |
1.123 |
1.116 |
1.116 |
1.124 |
1.118 |
1.125 |
3.226 |
| density functional |
LSDA |
1.248 |
1.189 |
1.189 |
1.176 |
1.153 |
1.153 |
1.150 |
1.139 |
1.139 |
1.145 |
|
|
1.147 |
1.137 |
1.146 |
|
| SVWN |
|
1.189 |
|
|
1.153 |
|
1.150 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.266 |
1.205 |
1.205 |
1.189 |
1.162 |
1.162 |
1.159 |
1.150 |
1.150 |
1.154 |
|
|
1.157 |
1.147 |
3.611 |
|
| B1B95 |
1.238 |
1.179 |
1.179 |
1.166 |
1.142 |
1.144 |
1.141 |
1.131 |
1.131 |
1.136 |
|
|
1.138 |
1.128 |
1.136 |
|
| B3LYP |
3.615 |
1.184 |
1.184 |
1.171 |
1.148 |
1.148 |
1.145 |
1.135 |
1.135 |
1.140 |
3.470 |
1.132 |
1.142 |
1.133 |
1.141 |
|
| B3LYPultrafine |
|
|
|
|
1.148 |
|
1.145 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.241 |
1.183 |
1.183 |
1.169 |
1.146 |
1.146 |
1.143 |
1.134 |
1.134 |
1.139 |
|
|
1.140 |
1.132 |
3.446 |
|
| mPW1PW91 |
1.237 |
1.179 |
1.179 |
1.165 |
1.144 |
1.144 |
1.141 |
1.132 |
1.132 |
1.137 |
|
|
1.138 |
1.130 |
3.417 |
|
| M06-2X |
|
|
|
|
1.144 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.257 |
1.202 |
1.202 |
1.185 |
1.159 |
1.159 |
1.156 |
1.147 |
1.147 |
1.152 |
3.543 |
|
1.154 |
1.145 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.159 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.144 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.295 |
1.244 |
1.244 |
1.220 |
1.174 |
1.174 |
1.171 |
1.157 |
1.157 |
1.159 |
|
1.156 |
1.165 |
1.155 |
1.165 |
|
| MP2FU |
1.295 |
1.244 |
1.244 |
1.220 |
1.173 |
1.173 |
1.170 |
1.157 |
1.157 |
1.157 |
|
|
1.164 |
1.151 |
|
|
| MP3 |
|
|
|
|
1.153 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.200 |
|
|
|
1.183 |
1.176 |
|
|
|
1.174 |
|
|
| B2PLYP |
|
|
|
|
1.157 |
|
1.154 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.177 |
|
|
1.146 |
|
|
|
|
1.133 |
|
|
|
|
|
|
| CISD |
|
1.178 |
|
|
1.146 |
|
|
|
|
1.134 |
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.273 |
1.211 |
|
1.189 |
1.163 |
1.163 |
1.160 |
1.148 |
1.148 |
1.150 |
|
|
1.154 |
1.145 |
|
|
| QCISD(T) |
|
|
|
|
1.165 |
|
|
|
1.150 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.270 |
1.201 |
|
1.183 |
1.159 |
1.159 |
1.156 |
1.144 |
1.144 |
1.146 |
|
|
1.150 |
1.140 |
|
|
| CCSD |
|
|
|
|
1.161 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.164 |
|
|
|
1.149 |
|
|
|
|
1.148 |
|
|
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 |
1.176 |
1.148 |
1.173 |
1.138 |
1.161 |
1.161 |
| density functional |
B1B95 |
1.195 |
1.163 |
|
|
|
|
| B3LYP |
1.203 |
1.167 |
1.198 |
1.158 |
1.188 |
1.188 |
| Moller Plesset perturbation |
MP2FC |
1.268 |
1.191 |
1.257 |
1.183 |
1.248 |
1.248 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
