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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 | C4V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1355.540227 |
| Energy at 298.15K | -1355.544209 |
| HF Energy | -1354.105939 |
| Nuclear repulsion energy | 622.838617 |
| 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 | 843 | 812 | ||||
| 2 | A1 | 666 | 641 | ||||
| 3 | A1 | 566 | 545 | ||||
| 4 | A1 | 387 | 373 | ||||
| 5 | B1 | 450 | 433 | ||||
| 6 | B2 | 625 | 602 | ||||
| 7 | B2 | 525 | 505 | ||||
| 8 | B2 | 525 | 505 | ||||
| 8 | B2 | 401 | 386 | ||||
| 9 | B2 | 401 | 386 | ||||
| 9 | B2 | 318 | 306 | ||||
| 10 | B2 | 250 | 241 | ||||
| 10 | B2 | 250 | 241 | ||||
| 11 | E | 921 | 886 | ||||
| 11 | E | 921 | 886 |
| A | B | C |
|---|---|---|
| 0.08406 | 0.05748 | 0.05748 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.258 |
| Cl2 | 0.000 | 0.000 | 1.836 |
| F3 | 0.000 | 1.624 | -0.283 |
| F4 | 1.624 | 0.000 | -0.283 |
| F5 | 0.000 | -1.624 | -0.283 |
| F6 | -1.624 | 0.000 | -0.283 |
| F7 | 0.000 | 0.000 | -1.878 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0935 | 1.6247 | 1.6247 | 1.6247 | 1.6247 | 1.6201 | Cl2 | 2.0935 | 2.6697 | 2.6697 | 2.6697 | 2.6697 | 3.7136 | F3 | 1.6247 | 2.6697 | 2.2973 | 3.2489 | 2.2973 | 2.2766 | F4 | 1.6247 | 2.6697 | 2.2973 | 2.2973 | 3.2489 | 2.2766 | F5 | 1.6247 | 2.6697 | 3.2489 | 2.2973 | 2.2973 | 2.2766 | F6 | 1.6247 | 2.6697 | 2.2973 | 3.2489 | 2.2973 | 2.2766 | F7 | 1.6201 | 3.7136 | 2.2766 | 2.2766 | 2.2766 | 2.2766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.886 | Cl2 | S1 | F4 | 90.886 | |
| Cl2 | S1 | F5 | 90.886 | Cl2 | S1 | F6 | 90.886 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.986 | |
| F3 | S1 | F5 | 178.228 | F3 | S1 | F6 | 89.986 | |
| F3 | S1 | F7 | 89.114 | F4 | S1 | F5 | 89.986 | |
| F4 | S1 | F6 | 178.228 | F4 | S1 | F7 | 89.114 | |
| F5 | S1 | F6 | 89.986 | F5 | S1 | F7 | 89.114 | |
| F6 | S1 | F7 | 89.114 |