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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 | -130.299135 |
| Energy at 298.15K | -130.300220 |
| HF Energy | -129.854738 |
| Nuclear repulsion energy | 28.680912 |
| 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' | 3721 | 3721 | ||||
| 2 | A' | 1242 | 1242 | ||||
| 3 | A' | 1125 | 1125 |
| A | B | C |
|---|---|---|
| 21.61649 | 1.20248 | 1.13912 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.058 | 0.765 | 0.000 |
| O2 | 0.058 | -0.562 | 0.000 |
| H3 | -0.866 | -0.856 | 0.000 |
| N1 | O2 | H3 | |
|---|---|---|---|
| N1 | 1.3273 | 1.8654 | O2 | 1.3273 | 0.9688 | H3 | 1.8654 | 0.9688 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | O2 | H3 | 107.642 |