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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 | C4V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -896.087482 |
| Energy at 298.15K | -896.090624 |
| HF Energy | -894.641450 |
| Nuclear repulsion energy | 410.057235 |
| 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 | 854 | 821 | ||||
| 2 | B1 | 435 | 418 | ||||
| 3 | B2 | 601 | 578 | ||||
| 4 | B2 | 566 | 544 | ||||
| 5 | B2 | 521 | 501 | ||||
| 6 | B2 | 222 | 213 | ||||
| 7 | E | 812 | 781 | ||||
| 7 | E | 812 | 781 | ||||
| 8 | E | 493 | 474 | ||||
| 8 | E | 493 | 474 | ||||
| 9 | E | 337 | 324 | ||||
| 9 | E | 337 | 324 |
| A | B | C |
|---|---|---|
| 0.11783 | 0.11783 | 0.08316 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.202 |
| F2 | 0.000 | 0.000 | -1.368 |
| F3 | 0.000 | 1.633 | 0.252 |
| F4 | -1.633 | 0.000 | 0.252 |
| F5 | 0.000 | -1.633 | 0.252 |
| F6 | 1.633 | 0.000 | 0.252 |
| S1 | F2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.5706 | 1.6340 | 1.6340 | 1.6340 | 1.6340 | F2 | 1.5706 | 2.3007 | 2.3007 | 2.3007 | 2.3007 | F3 | 1.6340 | 2.3007 | 2.3098 | 3.2665 | 2.3098 | F4 | 1.6340 | 2.3007 | 2.3098 | 2.3098 | 3.2665 | F5 | 1.6340 | 2.3007 | 3.2665 | 2.3098 | 2.3098 | F6 | 1.6340 | 2.3007 | 2.3098 | 3.2665 | 2.3098 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 91.742 | F2 | S1 | F4 | 91.742 | |
| F2 | S1 | F5 | 91.742 | F2 | S1 | F6 | 91.742 | |
| F3 | S1 | F4 | 89.947 | F3 | S1 | F5 | 176.515 | |
| F3 | S1 | F6 | 89.947 | F4 | S1 | F5 | 89.947 | |
| F4 | S1 | F6 | 176.515 | F5 | S1 | F6 | 89.947 |