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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 | -871.028138 |
| Energy at 298.15K | -871.031658 |
| HF Energy | -869.957511 |
| Nuclear repulsion energy | 406.152275 |
| 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 | 1349 | 1294 | ||||
| 2 | A1 | 773 | 742 | ||||
| 3 | A1 | 628 | 603 | ||||
| 4 | A1 | 540 | 518 | ||||
| 5 | A1 | 169 | 162 | ||||
| 6 | A2 | 531 | 510 | ||||
| 7 | B1 | 927 | 889 | ||||
| 8 | B1 | 533 | 512 | ||||
| 9 | B1 | 268 | 257 | ||||
| 10 | B2 | 903 | 867 | ||||
| 11 | B2 | 602 | 577 | ||||
| 12 | B2 | 517 | 496 |
| A | B | C |
|---|---|---|
| 0.13142 | 0.10536 | 0.10229 |
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 | 1.584 |
| F3 | 0.000 | 1.608 | -0.094 |
| F4 | 0.000 | -1.608 | -0.094 |
| F5 | 1.323 | 0.000 | -0.737 |
| F6 | -1.323 | 0.000 | -0.737 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4403 | 1.6257 | 1.6257 | 1.5895 | 1.5895 | O2 | 1.4403 | 2.3243 | 2.3243 | 2.6716 | 2.6716 | F3 | 1.6257 | 2.3243 | 3.2164 | 2.1796 | 2.1796 | F4 | 1.6257 | 2.3243 | 3.2164 | 2.1796 | 2.1796 | F5 | 1.5895 | 2.6716 | 2.1796 | 2.1796 | 2.6467 | F6 | 1.5895 | 2.6716 | 2.1796 | 2.1796 | 2.6467 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 98.414 | O2 | S1 | F4 | 98.414 | |
| O2 | S1 | F5 | 123.640 | O2 | S1 | F6 | 123.640 | |
| F3 | S1 | F4 | 163.172 | F3 | S1 | F5 | 85.350 | |
| F3 | S1 | F6 | 85.350 | F4 | S1 | F5 | 85.350 | |
| F4 | S1 | F6 | 85.350 | F5 | S1 | F6 | 112.720 |