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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 | -696.637920 |
| Energy at 298.15K | -696.639059 |
| HF Energy | -695.834265 |
| Nuclear repulsion energy | 187.250272 |
| 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' | 818 | 788 | ||||
| 2 | A' | 558 | 537 | ||||
| 3 | A' | 346 | 334 | ||||
| 4 | A' | 171 | 164 | ||||
| 5 | A" | 679 | 654 | ||||
| 6 | A" | 447 | 431 |
| A | B | C |
|---|---|---|
| 0.43320 | 0.15609 | 0.11736 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.329 | -0.195 | 0.000 |
| F2 | 1.243 | 0.120 | 0.000 |
| F3 | -0.329 | 0.113 | 1.673 |
| F4 | -0.329 | 0.113 | -1.673 |
| S1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.6036 | 1.7012 | 1.7012 | F2 | 1.6036 | 2.2960 | 2.2960 | F3 | 1.7012 | 2.2960 | 3.3462 | F4 | 1.7012 | 2.2960 | 3.3462 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 87.961 | F2 | S1 | F4 | 87.961 | |
| F3 | S1 | F4 | 159.124 |