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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 | -192.234894 |
| Energy at 298.15K | -192.234227 |
| HF Energy | -191.651407 |
| Nuclear repulsion energy | 56.464992 |
| 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 | 2283 | 2153 | 17.51 | |||
| 2 | Σ | 1038 | 979 | 64.55 | |||
| 3 | Π | 247 | 233 | 0.16 | |||
| 3 | Π | 247 | 233 | 0.16 |
| B |
|---|
| 0.36975 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.378 |
| N2 | 0.000 | 0.000 | -0.209 |
| F3 | 0.000 | 0.000 | 1.081 |
| C1 | N2 | F3 | |
|---|---|---|---|
| C1 | 1.1690 | 2.4595 | N2 | 1.1690 | 1.2905 | F3 | 2.4595 | 1.2905 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | F3 | 180.000 |