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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 | -229.209881 |
| Energy at 298.15K | |
| HF Energy | -228.629458 |
| Nuclear repulsion energy | 65.081942 |
| 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' | 1873 | 1804 | ||||
| 2 | A' | 787 | 758 | ||||
| 3 | A' | 519 | 500 |
| A | B | C |
|---|---|---|
| 3.12169 | 0.39116 | 0.34761 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.965 | -0.605 | 0.000 |
| N2 | 0.000 | 0.566 | 0.000 |
| O3 | 1.085 | 0.186 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.5173 | 2.1976 | N2 | 1.5173 | 1.1497 | O3 | 2.1976 | 1.1497 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.216 |