| |
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 | -227.719090 |
| Energy at 298.15K | |
| HF Energy | -227.324951 |
| Nuclear repulsion energy | 63.088071 |
| 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' | 1384 | 1330 | 79.74 | |||
| 2 | A' | 853 | 820 | 97.84 | |||
| 3 | A' | 550 | 529 | 8.94 |
| A | B | C |
|---|---|---|
| 2.88019 | 0.37243 | 0.32979 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.004 | -0.586 | 0.000 |
| N2 | 0.000 | 0.580 | 0.000 |
| O3 | 1.129 | 0.152 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.5389 | 2.2570 | N2 | 1.5389 | 1.2074 | O3 | 2.2570 | 1.2074 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 109.952 |