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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 | -1791.110326 |
| Energy at 298.15K | |
| HF Energy | -1789.058234 |
| Nuclear repulsion energy | 1471.509778 |
| 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 | 911 | 0.00 | |||
| 2 | A1 | 723 | 678 | 0.00 | |||
| 3 | A1 | 631 | 592 | 0.00 | |||
| 4 | A1 | 268 | 252 | 0.00 | |||
| 5 | B1 | 124 | 117 | 0.00 | |||
| 6 | B2 | 877 | 823 | 598.32 | |||
| 7 | B2 | 700 | 657 | 2.65 | |||
| 8 | B2 | 552 | 518 | 246.14 | |||
| 9 | E1 | 1016 | 954 | 620.76 | |||
| 9 | E1 | 1016 | 954 | 620.76 | |||
| 10 | E1 | 549 | 515 | 24.46 | |||
| 10 | E1 | 549 | 515 | 24.46 | |||
| 11 | E1 | 408 | 383 | 3.25 | |||
| 11 | E1 | 408 | 383 | 3.25 | |||
| 12 | E1 | 191 | 179 | 0.43 | |||
| 12 | E1 | 191 | 179 | 0.43 | |||
| 13 | E2 | 672 | 631 | 0.00 | |||
| 13 | E2 | 672 | 631 | 0.00 | |||
| 14 | E2 | 487 | 457 | 0.00 | |||
| 14 | E2 | 487 | 457 | 0.00 | |||
| 15 | E2 | 340 | 319 | 0.00 | |||
| 15 | E2 | 340 | 319 | 0.00 | |||
| 16 | E3 | 946 | 888 | 0.00 | |||
| 16 | E3 | 946 | 888 | 0.00 | |||
| 17 | E3 | 558 | 524 | 0.00 | |||
| 17 | E3 | 558 | 524 | 0.00 | |||
| 18 | E3 | 411 | 386 | 0.00 | |||
| 18 | E3 | 411 | 386 | 0.00 | |||
| 19 | E3 | 258 | 242 | 0.00 | |||
| 19 | E3 | 258 | 242 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04334 | 0.02253 | 0.02253 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.123 |
| S2 | 0.000 | 0.000 | -1.123 |
| F3 | 0.000 | 1.600 | 1.130 |
| F4 | -1.600 | 0.000 | 1.130 |
| F5 | 0.000 | -1.600 | 1.130 |
| F6 | 1.600 | 0.000 | 1.130 |
| F7 | 0.000 | 0.000 | 2.709 |
| F8 | 1.131 | 1.131 | -1.130 |
| F9 | 1.131 | -1.131 | -1.130 |
| F10 | -1.131 | -1.131 | -1.130 |
| F11 | -1.131 | 1.131 | -1.130 |
| F12 | 0.000 | 0.000 | -2.709 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2452 | 1.5997 | 1.5997 | 1.5997 | 1.5997 | 1.5863 | 2.7632 | 2.7632 | 2.7632 | 2.7632 | 3.8315 | S2 | 2.2452 | 2.7632 | 2.7632 | 2.7632 | 2.7632 | 3.8315 | 1.5997 | 1.5997 | 1.5997 | 1.5997 | 1.5863 | F3 | 1.5997 | 2.7632 | 2.2623 | 3.1993 | 2.2623 | 2.2473 | 2.5712 | 3.7214 | 3.7214 | 2.5712 | 4.1593 | F4 | 1.5997 | 2.7632 | 2.2623 | 2.2623 | 3.1993 | 2.2473 | 3.7214 | 3.7214 | 2.5712 | 2.5712 | 4.1593 | F5 | 1.5997 | 2.7632 | 3.1993 | 2.2623 | 2.2623 | 2.2473 | 3.7214 | 2.5712 | 2.5712 | 3.7214 | 4.1593 | F6 | 1.5997 | 2.7632 | 2.2623 | 3.1993 | 2.2623 | 2.2473 | 2.5712 | 2.5712 | 3.7214 | 3.7214 | 4.1593 | F7 | 1.5863 | 3.8315 | 2.2473 | 2.2473 | 2.2473 | 2.2473 | 4.1593 | 4.1593 | 4.1593 | 4.1593 | 5.4179 | F8 | 2.7632 | 1.5997 | 2.5712 | 3.7214 | 3.7214 | 2.5712 | 4.1593 | 2.2623 | 3.1993 | 2.2623 | 2.2473 | F9 | 2.7632 | 1.5997 | 3.7214 | 3.7214 | 2.5712 | 2.5712 | 4.1593 | 2.2623 | 2.2623 | 3.1993 | 2.2473 | F10 | 2.7632 | 1.5997 | 3.7214 | 2.5712 | 2.5712 | 3.7214 | 4.1593 | 3.1993 | 2.2623 | 2.2623 | 2.2473 | F11 | 2.7632 | 1.5997 | 2.5712 | 2.5712 | 3.7214 | 3.7214 | 4.1593 | 2.2623 | 3.1993 | 2.2623 | 2.2473 | F12 | 3.8315 | 1.5863 | 4.1593 | 4.1593 | 4.1593 | 4.1593 | 5.4179 | 2.2473 | 2.2473 | 2.2473 | 2.2473 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.282 | S1 | S2 | F9 | 90.282 | |
| S1 | S2 | F10 | 90.282 | S1 | S2 | F11 | 90.282 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.282 | |
| S2 | S1 | F4 | 90.282 | S2 | S1 | F5 | 90.282 | |
| S2 | S1 | F6 | 90.282 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.436 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.718 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.436 | |
| F4 | S1 | F7 | 89.718 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.718 | F6 | S1 | F7 | 89.718 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.436 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.718 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.436 | |
| F9 | S2 | F12 | 89.718 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.718 | F11 | S2 | F12 | 89.718 |