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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 | 3A" |
| hartrees | |
|---|---|
| Energy at 0K | -130.280139 |
| Energy at 298.15K | -130.276332 |
| HF Energy | -129.794228 |
| Nuclear repulsion energy | 29.089528 |
| 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' | 4017 | 4017 | 86.50 | |||
| 2 | A' | 1376 | 1376 | 49.53 | |||
| 3 | A' | 1297 | 1297 | 179.83 |
| A | B | C |
|---|---|---|
| 21.71474 | 1.20700 | 1.14345 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.056 | 0.760 | 0.000 |
| O2 | 0.056 | -0.555 | 0.000 |
| H3 | -0.836 | -0.880 | 0.000 |
| N1 | O2 | H3 | |
|---|---|---|---|
| N1 | 1.3150 | 1.8670 | O2 | 1.3150 | 0.9494 | H3 | 1.8670 | 0.9494 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | O2 | H3 | 110.030 |