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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 | -1014.905404 |
| Energy at 298.15K | |
| HF Energy | -1013.362563 |
| Nuclear repulsion energy | 830.790472 |
| 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 | 703 | 677 | 0.00 | |||
| 2 | A1 | 479 | 462 | 0.00 | |||
| 3 | A1 | 361 | 347 | 0.00 | |||
| 4 | A1 | 94 | 90 | 0.00 | |||
| 5 | B1 | 41 | 40 | 0.00 | |||
| 6 | B2 | 693 | 668 | 210.25 | |||
| 7 | B2 | 497 | 479 | 0.10 | |||
| 8 | B2 | 364 | 351 | 64.25 | |||
| 9 | E1 | 663 | 639 | 347.22 | |||
| 9 | E1 | 663 | 639 | 347.22 | |||
| 10 | E1 | 341 | 328 | 8.49 | |||
| 10 | E1 | 341 | 328 | 8.49 | |||
| 11 | E1 | 230 | 221 | 1.57 | |||
| 11 | E1 | 230 | 221 | 1.57 | |||
| 12 | E1 | 78 | 75 | 0.28 | |||
| 12 | E1 | 78 | 75 | 0.28 | |||
| 13 | E2 | 484 | 466 | 0.00 | |||
| 13 | E2 | 484 | 466 | 0.00 | |||
| 14 | E2 | 306 | 295 | 0.00 | |||
| 14 | E2 | 306 | 295 | 0.00 | |||
| 15 | E2 | 162 | 156 | 0.00 | |||
| 15 | E2 | 162 | 156 | 0.00 | |||
| 16 | E3 | 622 | 599 | 0.00 | |||
| 16 | E3 | 622 | 599 | 0.00 | |||
| 17 | E3 | 339 | 326 | 0.00 | |||
| 17 | E3 | 339 | 326 | 0.00 | |||
| 18 | E3 | 230 | 221 | 0.00 | |||
| 18 | E3 | 230 | 221 | 0.00 | |||
| 19 | E3 | 103 | 99 | 0.00 | |||
| 19 | E3 | 103 | 99 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03395 | 0.01607 | 0.01607 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.424 |
| S2 | 0.000 | 0.000 | -1.424 |
| F3 | 0.000 | 1.807 | 1.390 |
| F4 | -1.807 | 0.000 | 1.390 |
| F5 | 0.000 | -1.807 | 1.390 |
| F6 | 1.807 | 0.000 | 1.390 |
| F7 | 0.000 | 0.000 | 3.152 |
| F8 | 1.278 | 1.278 | -1.390 |
| F9 | 1.278 | -1.278 | -1.390 |
| F10 | -1.278 | -1.278 | -1.390 |
| F11 | -1.278 | 1.278 | -1.390 |
| F12 | 0.000 | 0.000 | -3.152 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.8481 | 1.8077 | 1.8077 | 1.8077 | 1.8077 | 1.7276 | 3.3447 | 3.3447 | 3.3447 | 3.3447 | 4.5757 | S2 | 2.8481 | 3.3447 | 3.3447 | 3.3447 | 3.3447 | 4.5757 | 1.8077 | 1.8077 | 1.8077 | 1.8077 | 1.7276 | F3 | 1.8077 | 3.3447 | 2.5561 | 3.6149 | 2.5561 | 2.5237 | 3.1057 | 4.3457 | 4.3457 | 3.1057 | 4.8884 | F4 | 1.8077 | 3.3447 | 2.5561 | 2.5561 | 3.6149 | 2.5237 | 4.3457 | 4.3457 | 3.1057 | 3.1057 | 4.8884 | F5 | 1.8077 | 3.3447 | 3.6149 | 2.5561 | 2.5561 | 2.5237 | 4.3457 | 3.1057 | 3.1057 | 4.3457 | 4.8884 | F6 | 1.8077 | 3.3447 | 2.5561 | 3.6149 | 2.5561 | 2.5237 | 3.1057 | 3.1057 | 4.3457 | 4.3457 | 4.8884 | F7 | 1.7276 | 4.5757 | 2.5237 | 2.5237 | 2.5237 | 2.5237 | 4.8884 | 4.8884 | 4.8884 | 4.8884 | 6.3033 | F8 | 3.3447 | 1.8077 | 3.1057 | 4.3457 | 4.3457 | 3.1057 | 4.8884 | 2.5561 | 3.6149 | 2.5561 | 2.5237 | F9 | 3.3447 | 1.8077 | 4.3457 | 4.3457 | 3.1057 | 3.1057 | 4.8884 | 2.5561 | 2.5561 | 3.6149 | 2.5237 | F10 | 3.3447 | 1.8077 | 4.3457 | 3.1057 | 3.1057 | 4.3457 | 4.8884 | 3.6149 | 2.5561 | 2.5561 | 2.5237 | F11 | 3.3447 | 1.8077 | 3.1057 | 3.1057 | 4.3457 | 4.3457 | 4.8884 | 2.5561 | 3.6149 | 2.5561 | 2.5237 | F12 | 4.5757 | 1.7276 | 4.8884 | 4.8884 | 4.8884 | 4.8884 | 6.3033 | 2.5237 | 2.5237 | 2.5237 | 2.5237 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 88.929 | S1 | S2 | F9 | 88.929 | |
| S1 | S2 | F10 | 88.929 | S1 | S2 | F11 | 88.929 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 88.929 | |
| S2 | S1 | F4 | 88.929 | S2 | S1 | F5 | 88.929 | |
| S2 | S1 | F6 | 88.929 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.980 | F3 | S1 | F5 | 177.858 | |
| F3 | S1 | F6 | 89.980 | F3 | S1 | F7 | 91.071 | |
| F4 | S1 | F5 | 89.980 | F4 | S1 | F6 | 177.858 | |
| F4 | S1 | F7 | 91.071 | F5 | S1 | F6 | 89.980 | |
| F5 | S1 | F7 | 91.071 | F6 | S1 | F7 | 91.071 | |
| F8 | S2 | F9 | 89.980 | F8 | S2 | F10 | 177.858 | |
| F8 | S2 | F11 | 89.980 | F8 | S2 | F12 | 91.071 | |
| F9 | S2 | F10 | 89.980 | F9 | S2 | F11 | 177.858 | |
| F9 | S2 | F12 | 91.071 | F10 | S2 | F11 | 89.980 | |
| F10 | S2 | F12 | 91.071 | F11 | S2 | F12 | 91.071 |