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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 | -130.207228 |
| Energy at 298.15K | |
| HF Energy | -129.816175 |
| Nuclear repulsion energy | 30.179714 |
| 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' | 2901 | 2793 | ||||
| 2 | A' | 1614 | 1554 | ||||
| 3 | A' | 1579 | 1520 |
| A | B | C |
|---|---|---|
| 18.67924 | 1.39959 | 1.30203 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.943 | 0.919 | 0.000 |
| N2 | 0.063 | 0.587 | 0.000 |
| O3 | 0.063 | -0.628 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0588 | 1.8449 | N2 | 1.0588 | 1.2152 | O3 | 1.8449 | 1.2152 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 108.253 |
Electronic state