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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 | -871.497208 |
| Energy at 298.15K | -871.500672 |
| HF Energy | -870.150867 |
| Nuclear repulsion energy | 406.488831 |
| 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 | 1331 | 1273 | ||||
| 2 | A1 | 750 | 717 | ||||
| 3 | A1 | 582 | 556 | ||||
| 4 | A1 | 541 | 517 | ||||
| 5 | A1 | 179 | 171 | ||||
| 6 | A2 | 527 | 504 | ||||
| 7 | B1 | 872 | 834 | ||||
| 8 | B1 | 522 | 499 | ||||
| 9 | B1 | 232 | 222 | ||||
| 10 | B2 | 836 | 799 | ||||
| 11 | B2 | 609 | 582 | ||||
| 12 | B2 | 535 | 512 |
| A | B | C |
|---|---|---|
| 0.13287 | 0.10367 | 0.10349 |
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 | 1.617 | -0.063 |
| F4 | 0.000 | -1.617 | -0.063 |
| F5 | 1.294 | 0.000 | -0.767 |
| F6 | -1.294 | 0.000 | -0.767 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4413 | 1.6298 | 1.6298 | 1.5817 | 1.5817 | O2 | 1.4413 | 2.3081 | 2.3081 | 2.6838 | 2.6838 | F3 | 1.6298 | 2.3081 | 3.2334 | 2.1870 | 2.1870 | F4 | 1.6298 | 2.3081 | 3.2334 | 2.1870 | 2.1870 | F5 | 1.5817 | 2.6838 | 2.1870 | 2.1870 | 2.5872 | F6 | 1.5817 | 2.6838 | 2.1870 | 2.1870 | 2.5872 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.264 | O2 | S1 | F4 | 97.264 | |
| O2 | S1 | F5 | 125.131 | O2 | S1 | F6 | 125.131 | |
| F3 | S1 | F4 | 165.472 | F3 | S1 | F5 | 85.827 | |
| F3 | S1 | F6 | 85.827 | F4 | S1 | F5 | 85.827 | |
| F4 | S1 | F6 | 85.827 | F5 | S1 | F6 | 109.738 |