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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 | -130.318904 |
| Energy at 298.15K | |
| HF Energy | -129.840790 |
| Nuclear repulsion energy | 30.585646 |
| 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' | 3039 | 2890 | 95.27 | |||
| 2 | A' | 1680 | 1598 | 57.11 | |||
| 3 | A' | 1587 | 1509 | 11.34 |
| A | B | C |
|---|---|---|
| 19.15476 | 1.43790 | 1.33750 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.931 | 0.909 | 0.000 |
| N2 | 0.062 | 0.579 | 0.000 |
| O3 | 0.062 | -0.620 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0469 | 1.8234 | N2 | 1.0469 | 1.1985 | O3 | 1.8234 | 1.1985 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 108.409 |