| |
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 | -192.226616 |
| Energy at 298.15K | -192.225504 |
| HF Energy | -191.648153 |
| Nuclear repulsion energy | 55.489022 |
| 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 | 2159 | 2064 | ||||
| 2 | Σ | 919 | 879 | ||||
| 3 | Π | 110 | 105 | ||||
| 3 | Π | 110 | 105 |
| B |
|---|
| 0.35712 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.400 |
| N2 | 0.000 | 0.000 | -0.216 |
| F3 | 0.000 | 0.000 | 1.102 |
| C1 | N2 | F3 | |
|---|---|---|---|
| C1 | 1.1835 | 2.5016 | N2 | 1.1835 | 1.3181 | F3 | 2.5016 | 1.3181 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | F3 | 180.000 |