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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 | -129.280266 |
| Energy at 298.15K | -129.281336 |
| HF Energy | -129.080231 |
| Nuclear repulsion energy | 26.785518 |
| 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' | 3397 | 3325 | ||||
| 2 | A' | 1204 | 1179 | ||||
| 3 | A' | 1050 | 1028 |
| A | B | C |
|---|---|---|
| 19.75787 | 1.03630 | 0.98466 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.060 | 0.824 | 0.000 |
| O2 | 0.060 | -0.610 | 0.000 |
| H3 | -0.903 | -0.885 | 0.000 |
| N1 | O2 | H3 | |
|---|---|---|---|
| N1 | 1.4337 | 1.9616 | O2 | 1.4337 | 1.0016 | H3 | 1.9616 | 1.0016 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | O2 | H3 | 105.948 |