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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 | -871.277985 |
| Energy at 298.15K | -871.281321 |
| HF Energy | -870.025706 |
| Nuclear repulsion energy | 400.774179 |
| 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 | 1271 | 1243 | ||||
| 2 | A1 | 735 | 719 | ||||
| 3 | A1 | 588 | 575 | ||||
| 4 | A1 | 510 | 498 | ||||
| 5 | A1 | 176 | 173 | ||||
| 6 | A2 | 488 | 477 | ||||
| 7 | B1 | 880 | 860 | ||||
| 8 | B1 | 498 | 487 | ||||
| 9 | B1 | 229 | 224 | ||||
| 10 | B2 | 837 | 819 | ||||
| 11 | B2 | 567 | 554 | ||||
| 12 | B2 | 494 | 483 |
| A | B | C |
|---|---|---|
| 0.12903 | 0.10079 | 0.10071 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.148 |
| O2 | 0.000 | 0.000 | 1.608 |
| F3 | 0.000 | 1.638 | -0.068 |
| F4 | 0.000 | -1.638 | -0.068 |
| F5 | 1.312 | 0.000 | -0.779 |
| F6 | -1.312 | 0.000 | -0.779 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4603 | 1.6526 | 1.6526 | 1.6061 | 1.6061 | O2 | 1.4603 | 2.3438 | 2.3438 | 2.7237 | 2.7237 | F3 | 1.6526 | 2.3438 | 3.2769 | 2.2160 | 2.2160 | F4 | 1.6526 | 2.3438 | 3.2769 | 2.2160 | 2.2160 | F5 | 1.6061 | 2.7237 | 2.2160 | 2.2160 | 2.6237 | F6 | 1.6061 | 2.7237 | 2.2160 | 2.2160 | 2.6237 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.502 | O2 | S1 | F4 | 97.502 | |
| O2 | S1 | F5 | 125.237 | O2 | S1 | F6 | 125.237 | |
| F3 | S1 | F4 | 164.995 | F3 | S1 | F5 | 85.680 | |
| F3 | S1 | F6 | 85.680 | F4 | S1 | F5 | 85.680 | |
| F4 | S1 | F6 | 85.680 | F5 | S1 | F6 | 109.527 |