| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2596.435968 |
| Energy at 298.15K | |
| HF Energy | -2596.120406 |
| Nuclear repulsion energy | 194.082834 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 645 | 622 | 15.52 | |||
| 2 | A1 | 228 | 220 | 10.56 | |||
| 3 | B2 | 650 | 626 | 33.40 |
| A | B | C |
|---|---|---|
| 0.45372 | 0.23921 | 0.15663 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.416 |
| F2 | 0.000 | 1.362 | -0.785 |
| F3 | 0.000 | -1.362 | -0.785 |
| Se1 | F2 | F3 | |
|---|---|---|---|
| Se1 | 1.8159 | 1.8159 | F2 | 1.8159 | 2.7238 | F3 | 1.8159 | 2.7238 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Se1 | F3 | 97.177 |