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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -204.315870 |
| Energy at 298.15K | |
| HF Energy | -203.883761 |
| Nuclear repulsion energy | 61.730237 |
| A | B | C |
|---|---|---|
| 6.58057 | 0.39751 | 0.37486 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.357 |
| O2 | 0.000 | 1.151 | -0.156 |
| O3 | 0.000 | -1.151 | -0.156 |
| N1 | O2 | O3 | |
|---|---|---|---|
| N1 | 1.2604 | 1.2604 | O2 | 1.2604 | 2.3028 | O3 | 1.2604 | 2.3028 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | N1 | O3 | 131.981 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | 0.607 | |||
| 2 | O | -0.303 | |||
| 3 | O | -0.303 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 33.134 |
|---|---|
| (<r2>)1/2 | 5.756 |