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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -130.399026 |
| Energy at 298.15K | |
| HF Energy | -129.846787 |
| Nuclear repulsion energy | 30.349488 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 2960 | 2960 | ||||
| 2 | A' | 1608 | 1608 | ||||
| 3 | A' | 1552 | 1552 |
| A | B | C |
|---|---|---|
| 18.91871 | 1.41515 | 1.31666 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.937 | 0.911 | 0.000 |
| N2 | 0.062 | 0.584 | 0.000 |
| O3 | 0.062 | -0.625 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0513 | 1.8325 | N2 | 1.0513 | 1.2087 | O3 | 1.8325 | 1.2087 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 108.155 |