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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 | -227.678953 |
| Energy at 298.15K | |
| HF Energy | -227.330496 |
| Nuclear repulsion energy | 64.286438 |
| 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' | 1533 | 1432 | 105.38 | |||
| 2 | A' | 894 | 835 | 147.18 | |||
| 3 | A' | 595 | 556 | 14.37 |
| A | B | C |
|---|---|---|
| 2.99005 | 0.38679 | 0.34248 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.985 | -0.575 | 0.000 |
| N2 | 0.000 | 0.569 | 0.000 |
| O3 | 1.108 | 0.149 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.5098 | 2.2148 | N2 | 1.5098 | 1.1853 | O3 | 2.2148 | 1.1853 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 109.951 |