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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -692.538093 |
| Energy at 298.15K | -692.539403 |
| HF Energy | -692.096278 |
| Nuclear repulsion energy | 183.610720 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 859 | 833 | ||||
| 2 | A' | 719 | 697 | ||||
| 3 | A' | 316 | 306 | ||||
| 4 | A' | 224 | 217 | ||||
| 5 | A" | 993 | 963 | ||||
| 6 | A" | 381 | 369 |
| A | B | C |
|---|---|---|
| 0.37237 | 0.15737 | 0.11803 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.344 | -0.293 | 0.000 |
| F2 | 1.300 | 0.056 | 0.000 |
| F3 | -0.344 | 0.232 | 1.641 |
| F4 | -0.344 | 0.232 | -1.641 |
| S1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.6815 | 1.7232 | 1.7232 | F2 | 1.6815 | 2.3301 | 2.3301 | F3 | 1.7232 | 2.3301 | 3.2823 | F4 | 1.7232 | 2.3301 | 3.2823 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 86.367 | F2 | S1 | F4 | 86.367 | |
| F3 | S1 | F4 | 144.501 |