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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -994.445711 |
| Energy at 298.15K | -994.446623 |
| Nuclear repulsion energy | 225.802296 |
| 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 | 753 | 725 | ||||
| 2 | A | 593 | 570 | ||||
| 3 | A | 269 | 259 | ||||
| 4 | A | 179 | 172 | ||||
| 5 | B | 729 | 701 | ||||
| 6 | B | 305 | 293 |
| A | B | C |
|---|---|---|
| 0.35091 | 0.09052 | 0.08417 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.410 | 0.880 | -0.411 |
| S2 | 0.410 | -0.880 | -0.411 |
| F3 | 0.410 | 1.774 | 0.730 |
| F4 | -0.410 | -1.774 | 0.730 |
| S1 | S2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.9413 | 1.6657 | 2.8890 | S2 | 1.9413 | 2.8890 | 1.6657 | F3 | 1.6657 | 2.8890 | 3.6417 | F4 | 2.8890 | 1.6657 | 3.6417 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F4 | 106.191 | S2 | S1 | F3 | 106.191 |