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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 | -130.280036 |
| Energy at 298.15K | -130.281164 |
| HF Energy | -129.837125 |
| Nuclear repulsion energy | 30.421565 |
| 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' | 2973 | 2841 | 117.86 | |||
| 2 | A' | 1652 | 1578 | 59.44 | |||
| 3 | A' | 1580 | 1510 | 9.22 |
| A | B | C |
|---|---|---|
| 18.85617 | 1.42343 | 1.32352 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.931 | 0.927 | 0.000 |
| N2 | 0.062 | 0.577 | 0.000 |
| O3 | 0.062 | -0.621 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0527 | 1.8389 | N2 | 1.0527 | 1.1984 | O3 | 1.8389 | 1.1984 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 109.382 |