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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -679.456688 |
| Energy at 298.15K | -679.460503 |
| HF Energy | -678.298259 |
| Nuclear repulsion energy | 273.912502 |
| 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' | 3184 | 3098 | ||||
| 2 | A' | 1372 | 1335 | ||||
| 3 | A' | 1139 | 1108 | ||||
| 4 | A' | 882 | 858 | ||||
| 5 | A' | 801 | 780 | ||||
| 6 | A' | 498 | 485 | ||||
| 7 | A' | 465 | 452 | ||||
| 8 | A' | 353 | 344 | ||||
| 9 | A' | 258 | 251 | ||||
| 10 | A" | 3294 | 3206 | ||||
| 11 | A" | 982 | 955 | ||||
| 12 | A" | 805 | 784 | ||||
| 13 | A" | 446 | 434 | ||||
| 14 | A" | 357 | 348 | ||||
| 15 | A" | 197 | 192 |
| A | B | C |
|---|---|---|
| 0.15741 | 0.14266 | 0.12896 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.023 | 0.118 | 0.000 |
| C2 | -0.493 | 1.670 | 0.000 |
| F3 | 1.462 | -0.406 | 0.000 |
| F4 | -0.493 | -0.697 | 1.236 |
| F5 | -0.493 | -0.697 | -1.236 |
| H6 | -0.491 | 2.204 | -0.939 |
| H7 | -0.491 | 2.204 | 0.939 |
| P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| P1 | 1.6213 | 1.5751 | 1.5533 | 1.5533 | 2.3346 | 2.3346 | C2 | 1.6213 | 2.8518 | 2.6697 | 2.6697 | 1.0800 | 1.0800 | F3 | 1.5751 | 2.8518 | 2.3316 | 2.3316 | 3.3922 | 3.3922 | F4 | 1.5533 | 2.6697 | 2.3316 | 2.4719 | 3.6253 | 2.9159 | F5 | 1.5533 | 2.6697 | 2.3316 | 2.4719 | 2.9159 | 3.6253 | H6 | 2.3346 | 1.0800 | 3.3922 | 3.6253 | 2.9159 | 1.8771 | H7 | 2.3346 | 1.0800 | 3.3922 | 2.9159 | 3.6253 | 1.8771 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C2 | H6 | 118.212 | P1 | C2 | H7 | 118.212 | |
| C2 | P1 | F3 | 126.299 | C2 | P1 | F4 | 114.470 | |
| C2 | P1 | F5 | 114.470 | F3 | P1 | F4 | 96.370 | |
| F3 | P1 | F5 | 96.370 | F4 | P1 | F5 | 105.441 | |
| H6 | C2 | H7 | 120.699 |