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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 | -866.054111 |
| Energy at 298.15K | -866.057060 |
| HF Energy | -865.301231 |
| Nuclear repulsion energy | 386.221829 |
| 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 | 1205 | 1180 | ||||
| 2 | A1 | 689 | 675 | ||||
| 3 | A1 | 611 | 598 | ||||
| 4 | A1 | 441 | 432 | ||||
| 5 | A1 | 127 | 125 | ||||
| 6 | A2 | 427 | 418 | ||||
| 7 | B1 | 884 | 866 | ||||
| 8 | B1 | 433 | 424 | ||||
| 9 | B1 | 240 | 235 | ||||
| 10 | B2 | 878 | 859 | ||||
| 11 | B2 | 480 | 470 | ||||
| 12 | B2 | 402 | 393 |
| A | B | C |
|---|---|---|
| 0.11681 | 0.09641 | 0.09307 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.155 |
| O2 | 0.000 | 0.000 | 1.700 |
| F3 | 0.000 | 1.669 | -0.146 |
| F4 | 0.000 | -1.669 | -0.146 |
| F5 | 1.408 | 0.000 | -0.748 |
| F6 | -1.408 | 0.000 | -0.748 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.5455 | 1.6958 | 1.6958 | 1.6720 | 1.6720 | O2 | 1.5455 | 2.4886 | 2.4886 | 2.8237 | 2.8237 | F3 | 1.6958 | 2.4886 | 3.3379 | 2.2648 | 2.2648 | F4 | 1.6958 | 2.4886 | 3.3379 | 2.2648 | 2.2648 | F5 | 1.6720 | 2.8237 | 2.2648 | 2.2648 | 2.8154 | F6 | 1.6720 | 2.8237 | 2.2648 | 2.2648 | 2.8154 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 100.206 | O2 | S1 | F4 | 100.206 | |
| O2 | S1 | F5 | 122.657 | O2 | S1 | F6 | 122.657 | |
| F3 | S1 | F4 | 159.589 | F3 | S1 | F5 | 84.514 | |
| F3 | S1 | F6 | 84.514 | F4 | S1 | F5 | 84.514 | |
| F4 | S1 | F6 | 84.514 | F5 | S1 | F6 | 114.686 |