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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 | -1791.711790 |
| Energy at 298.15K | |
| HF Energy | -1789.303837 |
| Nuclear repulsion energy | 1466.085671 |
| 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 | 918 | 876 | 0.00 | |||
| 2 | A1 | 674 | 643 | 0.00 | |||
| 3 | A1 | 622 | 593 | 0.00 | |||
| 4 | A1 | 247 | 236 | 0.00 | |||
| 5 | B1 | 111 | 106 | 0.00 | |||
| 6 | B2 | 820 | 783 | 656.97 | |||
| 7 | B2 | 661 | 631 | 17.95 | |||
| 8 | B2 | 536 | 511 | 271.28 | |||
| 9 | E1 | 940 | 896 | 667.24 | |||
| 9 | E1 | 940 | 896 | 667.24 | |||
| 10 | E1 | 554 | 528 | 27.81 | |||
| 10 | E1 | 554 | 528 | 27.81 | |||
| 11 | E1 | 406 | 388 | 3.09 | |||
| 11 | E1 | 406 | 388 | 3.09 | |||
| 12 | E1 | 180 | 172 | 0.49 | |||
| 12 | E1 | 180 | 172 | 0.49 | |||
| 13 | E2 | 618 | 589 | 0.00 | |||
| 13 | E2 | 618 | 589 | 0.00 | |||
| 14 | E2 | 489 | 467 | 0.00 | |||
| 14 | E2 | 489 | 467 | 0.00 | |||
| 15 | E2 | 333 | 318 | 0.00 | |||
| 15 | E2 | 333 | 318 | 0.00 | |||
| 16 | E3 | 864 | 825 | 0.00 | |||
| 16 | E3 | 864 | 825 | 0.00 | |||
| 17 | E3 | 563 | 537 | 0.00 | |||
| 17 | E3 | 563 | 537 | 0.00 | |||
| 18 | E3 | 412 | 393 | 0.00 | |||
| 18 | E3 | 412 | 393 | 0.00 | |||
| 19 | E3 | 250 | 238 | 0.00 | |||
| 19 | E3 | 250 | 238 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04356 | 0.02213 | 0.02213 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.149 |
| S2 | 0.000 | 0.000 | -1.149 |
| F3 | 0.000 | 1.596 | 1.150 |
| F4 | -1.596 | 0.000 | 1.150 |
| F5 | 0.000 | -1.596 | 1.150 |
| F6 | 1.596 | 0.000 | 1.150 |
| F7 | 0.000 | 0.000 | 2.728 |
| F8 | 1.128 | 1.128 | -1.150 |
| F9 | 1.128 | -1.128 | -1.150 |
| F10 | -1.128 | -1.128 | -1.150 |
| F11 | -1.128 | 1.128 | -1.150 |
| F12 | 0.000 | 0.000 | -2.728 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2978 | 1.5956 | 1.5956 | 1.5956 | 1.5956 | 1.5794 | 2.7987 | 2.7987 | 2.7987 | 2.7987 | 3.8772 | S2 | 2.2978 | 2.7987 | 2.7987 | 2.7987 | 2.7987 | 3.8772 | 1.5956 | 1.5956 | 1.5956 | 1.5956 | 1.5794 | F3 | 1.5956 | 2.7987 | 2.2565 | 3.1912 | 2.2565 | 2.2441 | 2.6047 | 3.7397 | 3.7397 | 2.6047 | 4.1940 | F4 | 1.5956 | 2.7987 | 2.2565 | 2.2565 | 3.1912 | 2.2441 | 3.7397 | 3.7397 | 2.6047 | 2.6047 | 4.1940 | F5 | 1.5956 | 2.7987 | 3.1912 | 2.2565 | 2.2565 | 2.2441 | 3.7397 | 2.6047 | 2.6047 | 3.7397 | 4.1940 | F6 | 1.5956 | 2.7987 | 2.2565 | 3.1912 | 2.2565 | 2.2441 | 2.6047 | 2.6047 | 3.7397 | 3.7397 | 4.1940 | F7 | 1.5794 | 3.8772 | 2.2441 | 2.2441 | 2.2441 | 2.2441 | 4.1940 | 4.1940 | 4.1940 | 4.1940 | 5.4566 | F8 | 2.7987 | 1.5956 | 2.6047 | 3.7397 | 3.7397 | 2.6047 | 4.1940 | 2.2565 | 3.1912 | 2.2565 | 2.2441 | F9 | 2.7987 | 1.5956 | 3.7397 | 3.7397 | 2.6047 | 2.6047 | 4.1940 | 2.2565 | 2.2565 | 3.1912 | 2.2441 | F10 | 2.7987 | 1.5956 | 3.7397 | 2.6047 | 2.6047 | 3.7397 | 4.1940 | 3.1912 | 2.2565 | 2.2565 | 2.2441 | F11 | 2.7987 | 1.5956 | 2.6047 | 2.6047 | 3.7397 | 3.7397 | 4.1940 | 2.2565 | 3.1912 | 2.2565 | 2.2441 | F12 | 3.8772 | 1.5794 | 4.1940 | 4.1940 | 4.1940 | 4.1940 | 5.4566 | 2.2441 | 2.2441 | 2.2441 | 2.2441 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.051 | S1 | S2 | F9 | 90.051 | |
| S1 | S2 | F10 | 90.051 | S1 | S2 | F11 | 90.051 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.051 | |
| S2 | S1 | F4 | 90.051 | S2 | S1 | F5 | 90.051 | |
| S2 | S1 | F6 | 90.051 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.897 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.949 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.897 | |
| F4 | S1 | F7 | 89.949 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.949 | F6 | S1 | F7 | 89.949 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.897 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.949 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.897 | |
| F9 | S2 | F12 | 89.949 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.949 | F11 | S2 | F12 | 89.949 |