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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.924836 |
| Energy at 298.15K | -871.928493 |
| HF Energy | -870.247893 |
| Nuclear repulsion energy | 414.452657 |
| 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 | 1390 | 1390 | ||||
| 2 | A1 | 793 | 793 | ||||
| 3 | A1 | 598 | 598 | ||||
| 4 | A1 | 568 | 568 | ||||
| 5 | A1 | 181 | 181 | ||||
| 6 | A2 | 561 | 561 | ||||
| 7 | B1 | 931 | 931 | ||||
| 8 | B1 | 561 | 561 | ||||
| 9 | B1 | 263 | 263 | ||||
| 10 | B2 | 844 | 844 | ||||
| 11 | B2 | 638 | 638 | ||||
| 12 | B2 | 553 | 553 |
| A | B | C |
|---|---|---|
| 0.13815 | 0.10876 | 0.10645 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.134 |
| O2 | 0.000 | 0.000 | 1.549 |
| F3 | 0.000 | 1.587 | -0.080 |
| F4 | 0.000 | -1.587 | -0.080 |
| F5 | 1.284 | 0.000 | -0.728 |
| F6 | -1.284 | 0.000 | -0.728 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4152 | 1.6011 | 1.6011 | 1.5470 | 1.5470 | O2 | 1.4152 | 2.2741 | 2.2741 | 2.6147 | 2.6147 | F3 | 1.6011 | 2.2741 | 3.1735 | 2.1420 | 2.1420 | F4 | 1.6011 | 2.2741 | 3.1735 | 2.1420 | 2.1420 | F5 | 1.5470 | 2.6147 | 2.1420 | 2.1420 | 2.5690 | F6 | 1.5470 | 2.6147 | 2.1420 | 2.1420 | 2.5690 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.676 | O2 | S1 | F4 | 97.676 | |
| O2 | S1 | F5 | 123.871 | O2 | S1 | F6 | 123.871 | |
| F3 | S1 | F4 | 164.647 | F3 | S1 | F5 | 85.731 | |
| F3 | S1 | F6 | 85.731 | F4 | S1 | F5 | 85.731 | |
| F4 | S1 | F6 | 85.731 | F5 | S1 | F6 | 112.257 |