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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 | -229.296420 |
| Energy at 298.15K | |
| HF Energy | -228.633860 |
| Nuclear repulsion energy | 67.013134 |
| 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' | 1882 | 1772 | 161.84 | |||
| 2 | A' | 866 | 816 | 190.41 | |||
| 3 | A' | 618 | 582 | 88.74 |
| A | B | C |
|---|---|---|
| 3.25817 | 0.42108 | 0.37289 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.949 | -0.538 | 0.000 |
| N2 | 0.000 | 0.542 | 0.000 |
| O3 | 1.068 | 0.131 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.4380 | 2.1246 | N2 | 1.4380 | 1.1444 | O3 | 2.1246 | 1.1444 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.199 |