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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 | -190.936671 |
| Energy at 298.15K | -190.936376 |
| Nuclear repulsion energy | 54.442763 |
| 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 | 2419 | 2277 | 27.65 | |||
| 2 | Σ | 1063 | 1001 | 29.75 | |||
| 3 | Π | 409 | 385 | 6.57 | |||
| 3 | Π | 409 | 385 | 6.57 |
| B |
|---|
| 0.33832 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.165 |
| F2 | 0.000 | 0.000 | 1.143 |
| N3 | 0.000 | 0.000 | -1.328 |
| C1 | F2 | N3 | |
|---|---|---|---|
| C1 | 1.3087 | 1.1626 | F2 | 1.3087 | 2.4713 | N3 | 1.1626 | 2.4713 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | C1 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.698 | |||
| 2 | F | -0.320 | |||
| 3 | N | -0.379 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 34.747 |
|---|---|
| (<r2>)1/2 | 5.895 |