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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 | -228.904373 |
| Energy at 298.15K | |
| HF Energy | -228.499710 |
| Nuclear repulsion energy | 62.759513 |
| 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' | 1654 | 1594 | 167.53 | |||
| 2 | A' | 756 | 729 | 120.37 | |||
| 3 | A' | 510 | 492 | 21.87 |
| A | B | C |
|---|---|---|
| 2.90553 | 0.36224 | 0.32209 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.996 | -0.644 | 0.000 |
| N2 | 0.000 | 0.590 | 0.000 |
| O3 | 1.120 | 0.208 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.5860 | 2.2813 | N2 | 1.5860 | 1.1835 | O3 | 2.2813 | 1.1835 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.064 |