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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 | -1337.683119 |
| Energy at 298.15K | -1337.685627 |
| HF Energy | -1337.506593 |
| Nuclear repulsion energy | 587.744385 |
| 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 | 893 | 778 | 208.86 | |||
| 2 | A1 | 624 | 544 | 0.04 | |||
| 3 | A1 | 465 | 405 | 100.68 | |||
| 4 | A1 | 335 | 292 | 0.68 | |||
| 5 | B1 | 340 | 296 | 0.00 | |||
| 6 | B2 | 639 | 557 | 0.00 | |||
| 7 | B2 | 231 | 202 | 0.00 | |||
| 8 | E | 963 | 840 | 117.48 | |||
| 8 | E | 963 | 840 | 117.48 | |||
| 9 | E | 392 | 342 | 28.05 | |||
| 9 | E | 392 | 342 | 28.05 | |||
| 10 | E | 303 | 264 | 2.39 | |||
| 10 | E | 303 | 264 | 2.39 | |||
| 11 | E | 190 | 165 | 1.58 | |||
| 11 | E | 190 | 165 | 1.58 |
| A | B | C |
|---|---|---|
| 0.07595 | 0.05057 | 0.05057 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.296 |
| Cl2 | 0.000 | 0.000 | 1.979 |
| F3 | 0.000 | 1.709 | -0.304 |
| F4 | 1.709 | 0.000 | -0.304 |
| F5 | 0.000 | -1.709 | -0.304 |
| F6 | -1.709 | 0.000 | -0.304 |
| F7 | 0.000 | 0.000 | -1.995 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.2743 | 1.7090 | 1.7090 | 1.7090 | 1.7090 | 1.6996 | Cl2 | 2.2743 | 2.8519 | 2.8519 | 2.8519 | 2.8519 | 3.9739 | F3 | 1.7090 | 2.8519 | 2.4169 | 3.4180 | 2.4169 | 2.4041 | F4 | 1.7090 | 2.8519 | 2.4169 | 2.4169 | 3.4180 | 2.4041 | F5 | 1.7090 | 2.8519 | 3.4180 | 2.4169 | 2.4169 | 2.4041 | F6 | 1.7090 | 2.8519 | 2.4169 | 3.4180 | 2.4169 | 2.4041 | F7 | 1.6996 | 3.9739 | 2.4041 | 2.4041 | 2.4041 | 2.4041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.295 | Cl2 | S1 | F4 | 90.295 | |
| Cl2 | S1 | F5 | 90.295 | Cl2 | S1 | F6 | 90.295 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.998 | |
| F3 | S1 | F5 | 179.411 | F3 | S1 | F6 | 89.998 | |
| F3 | S1 | F7 | 89.705 | F4 | S1 | F5 | 89.998 | |
| F4 | S1 | F6 | 179.411 | F4 | S1 | F7 | 89.705 | |
| F5 | S1 | F6 | 89.998 | F5 | S1 | F7 | 89.705 | |
| F6 | S1 | F7 | 89.705 |