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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 | -871.051978 |
| Energy at 298.15K | -871.055527 |
| HF Energy | -869.958966 |
| Nuclear repulsion energy | 407.152569 |
| 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 | 1362 | 1322 | ||||
| 2 | A1 | 782 | 759 | ||||
| 3 | A1 | 634 | 615 | ||||
| 4 | A1 | 544 | 528 | ||||
| 5 | A1 | 170 | 165 | ||||
| 6 | A2 | 536 | 520 | ||||
| 7 | B1 | 937 | 910 | ||||
| 8 | B1 | 537 | 521 | ||||
| 9 | B1 | 268 | 261 | ||||
| 10 | B2 | 909 | 882 | ||||
| 11 | B2 | 607 | 589 | ||||
| 12 | B2 | 523 | 507 |
| A | B | C |
|---|---|---|
| 0.13212 | 0.10578 | 0.10285 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.143 |
| O2 | 0.000 | 0.000 | 1.581 |
| F3 | 0.000 | 1.605 | -0.093 |
| F4 | 0.000 | -1.605 | -0.093 |
| F5 | 1.319 | 0.000 | -0.737 |
| F6 | -1.319 | 0.000 | -0.737 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4380 | 1.6217 | 1.6217 | 1.5848 | 1.5848 | O2 | 1.4380 | 2.3182 | 2.3182 | 2.6661 | 2.6661 | F3 | 1.6217 | 2.3182 | 3.2092 | 2.1745 | 2.1745 | F4 | 1.6217 | 2.3182 | 3.2092 | 2.1745 | 2.1745 | F5 | 1.5848 | 2.6661 | 2.1745 | 2.1745 | 2.6372 | F6 | 1.5848 | 2.6661 | 2.1745 | 2.1745 | 2.6372 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 98.332 | O2 | S1 | F4 | 98.332 | |
| O2 | S1 | F5 | 123.692 | O2 | S1 | F6 | 123.692 | |
| F3 | S1 | F4 | 163.335 | F3 | S1 | F5 | 85.389 | |
| F3 | S1 | F6 | 85.389 | F4 | S1 | F5 | 85.389 | |
| F4 | S1 | F6 | 85.389 | F5 | S1 | F6 | 112.616 |