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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 | -130.119591 |
| Energy at 298.15K | -130.120673 |
| HF Energy | -129.802447 |
| Nuclear repulsion energy | 28.320618 |
| 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' | 3760 | 3567 | ||||
| 2 | A' | 1238 | 1175 | ||||
| 3 | A' | 1123 | 1065 |
| A | B | C |
|---|---|---|
| 21.26109 | 1.16932 | 1.10836 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.058 | 0.776 | 0.000 |
| O2 | 0.058 | -0.572 | 0.000 |
| H3 | -0.872 | -0.856 | 0.000 |
| N1 | O2 | H3 | |
|---|---|---|---|
| N1 | 1.3473 | 1.8778 | O2 | 1.3473 | 0.9724 | H3 | 1.8778 | 0.9724 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | O2 | H3 | 106.978 |