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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | -0.739162 |
| HF Energy | -0.739162 |
| Nuclear repulsion energy | 746.200504 |
| 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 | 792 | 842 | 0.00 | |||
| 2 | A1 | 611 | 649 | 0.00 | |||
| 3 | A1 | 471 | 500 | 0.00 | |||
| 4 | A1 | 225 | 239 | 0.00 | |||
| 5 | B1 | 18i | 19i | 0.00 | |||
| 6 | B2 | 696 | 740 | 549.83 | |||
| 7 | B2 | 572 | 608 | 119.62 | |||
| 8 | B2 | 430 | 457 | 470.92 | |||
| 9 | E1 | 786 | 835 | 692.23 | |||
| 9 | E1 | 786 | 835 | 713.02 | |||
| 10 | E1 | 429 | 456 | 80.57 | |||
| 10 | E1 | 429 | 456 | 77.52 | |||
| 11 | E1 | 292 | 310 | 10.95 | |||
| 11 | E1 | 292 | 310 | 10.19 | |||
| 12 | E1 | 111 | 118 | 4.40 | |||
| 12 | E1 | 111 | 118 | 4.57 | |||
| 13 | E2 | 479 | 509 | 0.00 | |||
| 13 | E2 | 479 | 509 | 0.00 | |||
| 14 | E2 | 343 | 364 | 0.00 | |||
| 14 | E2 | 343 | 364 | 0.00 | |||
| 15 | E2 | 239 | 254 | 0.00 | |||
| 15 | E2 | 239 | 254 | 0.00 | |||
| 16 | E3 | 732 | 778 | 0.75 | |||
| 16 | E3 | 732 | 778 | 0.43 | |||
| 17 | E3 | 425 | 452 | 0.09 | |||
| 17 | E3 | 425 | 452 | 0.16 | |||
| 18 | E3 | 300 | 319 | 0.11 | |||
| 18 | E3 | 300 | 319 | 0.18 | |||
| 19 | E3 | 154 | 164 | 0.00 | |||
| 19 | E3 | 154 | 164 | 0.02 |
| A | B | C |
|---|---|---|
| 0.04517 | 0.02252 | 0.02252 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.107 |
| S2 | 0.000 | 0.000 | -1.107 |
| F3 | 0.000 | 1.567 | 1.174 |
| F4 | -1.567 | 0.000 | 1.174 |
| F5 | 0.000 | -1.567 | 1.174 |
| F6 | 1.567 | 0.000 | 1.174 |
| F7 | 0.000 | 0.000 | 2.686 |
| F8 | 1.108 | 1.108 | -1.174 |
| F9 | 1.108 | -1.108 | -1.174 |
| F10 | -1.108 | -1.108 | -1.174 |
| F11 | -1.108 | 1.108 | -1.174 |
| F12 | 0.000 | 0.000 | -2.686 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2135 | 1.5684 | 1.5684 | 1.5684 | 1.5684 | 1.5791 | 2.7670 | 2.7670 | 2.7670 | 2.7670 | 3.7926 | S2 | 2.2135 | 2.7670 | 2.7670 | 2.7670 | 2.7670 | 3.7926 | 1.5684 | 1.5684 | 1.5684 | 1.5684 | 1.5791 | F3 | 1.5684 | 2.7670 | 2.2160 | 3.1340 | 2.2160 | 2.1776 | 2.6362 | 3.7275 | 3.7275 | 2.6362 | 4.1656 | F4 | 1.5684 | 2.7670 | 2.2160 | 2.2160 | 3.1340 | 2.1776 | 3.7275 | 3.7275 | 2.6362 | 2.6362 | 4.1656 | F5 | 1.5684 | 2.7670 | 3.1340 | 2.2160 | 2.2160 | 2.1776 | 3.7275 | 2.6362 | 2.6362 | 3.7275 | 4.1656 | F6 | 1.5684 | 2.7670 | 2.2160 | 3.1340 | 2.2160 | 2.1776 | 2.6362 | 2.6362 | 3.7275 | 3.7275 | 4.1656 | F7 | 1.5791 | 3.7926 | 2.1776 | 2.1776 | 2.1776 | 2.1776 | 4.1656 | 4.1656 | 4.1656 | 4.1656 | 5.3717 | F8 | 2.7670 | 1.5684 | 2.6362 | 3.7275 | 3.7275 | 2.6362 | 4.1656 | 2.2160 | 3.1340 | 2.2160 | 2.1776 | F9 | 2.7670 | 1.5684 | 3.7275 | 3.7275 | 2.6362 | 2.6362 | 4.1656 | 2.2160 | 2.2160 | 3.1340 | 2.1776 | F10 | 2.7670 | 1.5684 | 3.7275 | 2.6362 | 2.6362 | 3.7275 | 4.1656 | 3.1340 | 2.2160 | 2.2160 | 2.1776 | F11 | 2.7670 | 1.5684 | 2.6362 | 2.6362 | 3.7275 | 3.7275 | 4.1656 | 2.2160 | 3.1340 | 2.2160 | 2.1776 | F12 | 3.7926 | 1.5791 | 4.1656 | 4.1656 | 4.1656 | 4.1656 | 5.3717 | 2.1776 | 2.1776 | 2.1776 | 2.1776 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 92.450 | S1 | S2 | F9 | 92.450 | |
| S1 | S2 | F10 | 92.450 | S1 | S2 | F11 | 92.450 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 92.450 | |
| S2 | S1 | F4 | 92.450 | S2 | S1 | F5 | 92.450 | |
| S2 | S1 | F6 | 92.450 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.895 | F3 | S1 | F5 | 175.099 | |
| F3 | S1 | F6 | 89.895 | F3 | S1 | F7 | 87.550 | |
| F4 | S1 | F5 | 89.895 | F4 | S1 | F6 | 175.099 | |
| F4 | S1 | F7 | 87.550 | F5 | S1 | F6 | 89.895 | |
| F5 | S1 | F7 | 87.550 | F6 | S1 | F7 | 87.550 | |
| F8 | S2 | F9 | 89.895 | F8 | S2 | F10 | 175.099 | |
| F8 | S2 | F11 | 89.895 | F8 | S2 | F12 | 87.550 | |
| F9 | S2 | F10 | 89.895 | F9 | S2 | F11 | 175.099 | |
| F9 | S2 | F12 | 87.550 | F10 | S2 | F11 | 89.895 | |
| F10 | S2 | F12 | 87.550 | F11 | S2 | F12 | 87.550 |