| |
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 | -189.313033 |
| Energy at 298.15K | -189.312566 |
| HF Energy | -189.113154 |
| Nuclear repulsion energy | 52.477781 |
| 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 | 2324 | 2324 | 0.05 | |||
| 2 | Σ | 1002 | 1002 | 7.12 | |||
| 3 | Π | 377 | 377 | 3.41 | |||
| 3 | Π | 377 | 377 | 3.41 |
| B |
|---|
| 0.31449 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.167 |
| F2 | 0.000 | 0.000 | 1.184 |
| N3 | 0.000 | 0.000 | -1.380 |
| C1 | F2 | N3 | |
|---|---|---|---|
| C1 | 1.3512 | 1.2127 | F2 | 1.3512 | 2.5639 | N3 | 1.2127 | 2.5639 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | C1 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.194 | |||
| 2 | F | -0.036 | |||
| 3 | N | -0.158 |
| 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> | 35.370 |
|---|---|
| (<r2>)1/2 | 5.947 |