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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 | -130.147984 |
| Energy at 298.15K | |
| HF Energy | -129.794915 |
| Nuclear repulsion energy | 29.935738 |
| 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' | 2962 | 2962 | ||||
| 2 | A' | 1584 | 1584 | ||||
| 3 | A' | 1497 | 1497 |
| A | B | C |
|---|---|---|
| 18.22192 | 1.37846 | 1.28152 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.953 | 0.910 | 0.000 |
| N2 | 0.064 | 0.593 | 0.000 |
| O3 | 0.064 | -0.633 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0645 | 1.8473 | N2 | 1.0645 | 1.2264 | O3 | 1.8473 | 1.2264 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 107.275 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | H | 0.137 | |||
| 2 | N | 0.091 | |||
| 3 | O | -0.228 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 14.269 |
|---|---|
| (<r2>)1/2 | 3.777 |