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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 | D4D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1792.018120 |
| Energy at 298.15K | |
| HF Energy | -1789.198370 |
| Nuclear repulsion energy | 1491.237526 |
| 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 | 970 | 912 | 0.00 | |||
| 2 | A1 | 706 | 663 | 0.00 | |||
| 3 | A1 | 651 | 612 | 0.00 | |||
| 4 | A1 | 276 | 260 | 0.00 | |||
| 5 | B1 | 123 | 116 | 0.00 | |||
| 6 | B2 | 868 | 816 | 562.77 | |||
| 7 | B2 | 690 | 649 | 17.06 | |||
| 8 | B2 | 563 | 529 | 178.99 | |||
| 9 | E1 | 965 | 907 | 561.07 | |||
| 9 | E1 | 965 | 907 | 561.07 | |||
| 10 | E1 | 573 | 539 | 13.99 | |||
| 10 | E1 | 573 | 539 | 13.99 | |||
| 11 | E1 | 423 | 397 | 1.85 | |||
| 11 | E1 | 423 | 397 | 1.85 | |||
| 12 | E1 | 198 | 186 | 0.27 | |||
| 12 | E1 | 198 | 186 | 0.27 | |||
| 13 | E2 | 642 | 604 | 0.00 | |||
| 13 | E2 | 642 | 604 | 0.00 | |||
| 14 | E2 | 503 | 473 | 0.00 | |||
| 14 | E2 | 503 | 473 | 0.00 | |||
| 15 | E2 | 356 | 334 | 0.00 | |||
| 15 | E2 | 356 | 334 | 0.00 | |||
| 16 | E3 | 887 | 833 | 0.00 | |||
| 16 | E3 | 887 | 833 | 0.00 | |||
| 17 | E3 | 584 | 549 | 0.00 | |||
| 17 | E3 | 584 | 549 | 0.00 | |||
| 18 | E3 | 429 | 403 | 0.00 | |||
| 18 | E3 | 429 | 403 | 0.00 | |||
| 19 | E3 | 269 | 252 | 0.00 | |||
| 19 | E3 | 269 | 252 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04463 | 0.02308 | 0.02308 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.115 |
| S2 | 0.000 | 0.000 | -1.115 |
| F3 | 0.000 | 1.576 | 1.120 |
| F4 | -1.576 | 0.000 | 1.120 |
| F5 | 0.000 | -1.576 | 1.120 |
| F6 | 1.576 | 0.000 | 1.120 |
| F7 | 0.000 | 0.000 | 2.672 |
| F8 | 1.115 | 1.115 | -1.120 |
| F9 | 1.115 | -1.115 | -1.120 |
| F10 | -1.115 | -1.115 | -1.120 |
| F11 | -1.115 | 1.115 | -1.120 |
| F12 | 0.000 | 0.000 | -2.672 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2305 | 1.5765 | 1.5765 | 1.5765 | 1.5765 | 1.5569 | 2.7352 | 2.7352 | 2.7352 | 2.7352 | 3.7875 | S2 | 2.2305 | 2.7352 | 2.7352 | 2.7352 | 2.7352 | 3.7875 | 1.5765 | 1.5765 | 1.5765 | 1.5765 | 1.5569 | F3 | 1.5765 | 2.7352 | 2.2294 | 3.1529 | 2.2294 | 2.2124 | 2.5441 | 3.6745 | 3.6745 | 2.5441 | 4.1067 | F4 | 1.5765 | 2.7352 | 2.2294 | 2.2294 | 3.1529 | 2.2124 | 3.6745 | 3.6745 | 2.5441 | 2.5441 | 4.1067 | F5 | 1.5765 | 2.7352 | 3.1529 | 2.2294 | 2.2294 | 2.2124 | 3.6745 | 2.5441 | 2.5441 | 3.6745 | 4.1067 | F6 | 1.5765 | 2.7352 | 2.2294 | 3.1529 | 2.2294 | 2.2124 | 2.5441 | 2.5441 | 3.6745 | 3.6745 | 4.1067 | F7 | 1.5569 | 3.7875 | 2.2124 | 2.2124 | 2.2124 | 2.2124 | 4.1067 | 4.1067 | 4.1067 | 4.1067 | 5.3444 | F8 | 2.7352 | 1.5765 | 2.5441 | 3.6745 | 3.6745 | 2.5441 | 4.1067 | 2.2294 | 3.1529 | 2.2294 | 2.2124 | F9 | 2.7352 | 1.5765 | 3.6745 | 3.6745 | 2.5441 | 2.5441 | 4.1067 | 2.2294 | 2.2294 | 3.1529 | 2.2124 | F10 | 2.7352 | 1.5765 | 3.6745 | 2.5441 | 2.5441 | 3.6745 | 4.1067 | 3.1529 | 2.2294 | 2.2294 | 2.2124 | F11 | 2.7352 | 1.5765 | 2.5441 | 2.5441 | 3.6745 | 3.6745 | 4.1067 | 2.2294 | 3.1529 | 2.2294 | 2.2124 | F12 | 3.7875 | 1.5569 | 4.1067 | 4.1067 | 4.1067 | 4.1067 | 5.3444 | 2.2124 | 2.2124 | 2.2124 | 2.2124 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.168 | S1 | S2 | F9 | 90.168 | |
| S1 | S2 | F10 | 90.168 | S1 | S2 | F11 | 90.168 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.168 | |
| S2 | S1 | F4 | 90.168 | S2 | S1 | F5 | 90.168 | |
| S2 | S1 | F6 | 90.168 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.663 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.832 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.663 | |
| F4 | S1 | F7 | 89.832 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.832 | F6 | S1 | F7 | 89.832 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.663 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.832 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.663 | |
| F9 | S2 | F12 | 89.832 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.832 | F11 | S2 | F12 | 89.832 |