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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -192.083569 |
| Energy at 298.15K | -192.082870 |
| HF Energy | -191.631521 |
| Nuclear repulsion energy | 56.566172 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 2337 | 2162 | 20.13 | |||
| 2 | Σ | 1062 | 982 | 62.30 | |||
| 3 | Π | 235 | 217 | 0.19 | |||
| 3 | Π | 235 | 217 | 0.19 |
| B |
|---|
| 0.37108 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.376 |
| N2 | 0.000 | 0.000 | -0.208 |
| F3 | 0.000 | 0.000 | 1.079 |
| C1 | N2 | F3 | |
|---|---|---|---|
| C1 | 1.1680 | 2.4552 | N2 | 1.1680 | 1.2872 | F3 | 2.4552 | 1.2872 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | F3 | 180.000 |