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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 | -129.268168 |
| Energy at 298.15K | |
| HF Energy | -129.034806 |
| Nuclear repulsion energy | 29.152504 |
| 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' | 2920 | 2717 | 100.03 | |||
| 2 | A' | 1579 | 1470 | 28.43 | |||
| 3 | A' | 1375 | 1280 | 8.13 |
| A | B | C |
|---|---|---|
| 18.55953 | 1.29417 | 1.20981 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.944 | 0.941 | 0.000 |
| N2 | 0.063 | 0.612 | 0.000 |
| O3 | 0.063 | -0.653 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0595 | 1.8862 | N2 | 1.0595 | 1.2658 | O3 | 1.8862 | 1.2658 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 108.090 |