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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 | -696.579046 |
| Energy at 298.15K | -696.580166 |
| HF Energy | -695.781605 |
| Nuclear repulsion energy | 187.175228 |
| 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' | 791 | 767 | ||||
| 2 | A' | 548 | 531 | ||||
| 3 | A' | 336 | 326 | ||||
| 4 | A' | 183 | 178 | ||||
| 5 | A" | 683 | 662 | ||||
| 6 | A" | 432 | 419 |
| A | B | C |
|---|---|---|
| 0.42999 | 0.15626 | 0.11725 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.331 | -0.186 | 0.000 |
| F2 | 1.251 | 0.083 | 0.000 |
| F3 | -0.331 | 0.124 | 1.672 |
| F4 | -0.331 | 0.124 | -1.672 |
| S1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.6045 | 1.7004 | 1.7004 | F2 | 1.6045 | 2.3021 | 2.3021 | F3 | 1.7004 | 2.3021 | 3.3440 | F4 | 1.7004 | 2.3021 | 3.3440 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 88.255 | F2 | S1 | F4 | 88.255 | |
| F3 | S1 | F4 | 159.020 |