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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 | -192.210163 |
| Energy at 298.15K | -192.210096 |
| Nuclear repulsion energy | 56.121422 |
| 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 | 2551 | 2551 | 111.93 | |||
| 2 | Σ | 1165 | 1165 | 51.70 | |||
| 3 | Π | 540 | 540 | 12.15 | |||
| 3 | Π | 540 | 540 | 12.15 |
| B |
|---|
| 0.35990 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.148 |
| F2 | 0.000 | 0.000 | 1.105 |
| N3 | 0.000 | 0.000 | -1.293 |
| C1 | F2 | N3 | |
|---|---|---|---|
| C1 | 1.2525 | 1.1454 | F2 | 1.2525 | 2.3979 | N3 | 1.1454 | 2.3979 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | C1 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.468 | |||
| 2 | F | -0.110 | |||
| 3 | N | -0.358 |
| 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> | 32.985 |
|---|---|
| (<r2>)1/2 | 5.743 |