| |
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 | -1791.232610 |
| Energy at 298.15K | |
| HF Energy | -1789.077138 |
| Nuclear repulsion energy | 1449.731492 |
| 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 | 901 | 847 | 0.00 | |||
| 2 | A1 | 667 | 628 | 0.00 | |||
| 3 | A1 | 600 | 564 | 0.00 | |||
| 4 | A1 | 233 | 219 | 0.00 | |||
| 5 | B1 | 105 | 98 | 0.00 | |||
| 6 | B2 | 814 | 766 | 650.58 | |||
| 7 | B2 | 651 | 613 | 8.72 | |||
| 8 | B2 | 518 | 487 | 252.10 | |||
| 9 | E1 | 934 | 878 | 682.08 | |||
| 9 | E1 | 934 | 878 | 682.08 | |||
| 10 | E1 | 530 | 499 | 19.37 | |||
| 10 | E1 | 530 | 499 | 19.37 | |||
| 11 | E1 | 388 | 365 | 1.58 | |||
| 11 | E1 | 388 | 365 | 1.58 | |||
| 12 | E1 | 172 | 162 | 0.21 | |||
| 12 | E1 | 172 | 162 | 0.21 | |||
| 13 | E2 | 616 | 579 | 0.00 | |||
| 13 | E2 | 616 | 579 | 0.00 | |||
| 14 | E2 | 466 | 439 | 0.00 | |||
| 14 | E2 | 466 | 439 | 0.00 | |||
| 15 | E2 | 315 | 297 | 0.00 | |||
| 15 | E2 | 315 | 297 | 0.00 | |||
| 16 | E3 | 861 | 810 | 0.00 | |||
| 16 | E3 | 861 | 810 | 0.00 | |||
| 17 | E3 | 538 | 506 | 0.00 | |||
| 17 | E3 | 538 | 506 | 0.00 | |||
| 18 | E3 | 392 | 369 | 0.00 | |||
| 18 | E3 | 392 | 369 | 0.00 | |||
| 19 | E3 | 236 | 222 | 0.00 | |||
| 19 | E3 | 236 | 222 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04244 | 0.02171 | 0.02171 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.155 |
| S2 | 0.000 | 0.000 | -1.155 |
| F3 | 0.000 | 1.617 | 1.159 |
| F4 | -1.617 | 0.000 | 1.159 |
| F5 | 0.000 | -1.617 | 1.159 |
| F6 | 1.617 | 0.000 | 1.159 |
| F7 | 0.000 | 0.000 | 2.756 |
| F8 | 1.143 | 1.143 | -1.159 |
| F9 | 1.143 | -1.143 | -1.159 |
| F10 | -1.143 | -1.143 | -1.159 |
| F11 | -1.143 | 1.143 | -1.159 |
| F12 | 0.000 | 0.000 | -2.756 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3105 | 1.6166 | 1.6166 | 1.6166 | 1.6166 | 1.6006 | 2.8229 | 2.8229 | 2.8229 | 2.8229 | 3.9111 | S2 | 2.3105 | 2.8229 | 2.8229 | 2.8229 | 2.8229 | 3.9111 | 1.6166 | 1.6166 | 1.6166 | 1.6166 | 1.6006 | F3 | 1.6166 | 2.8229 | 2.2862 | 3.2332 | 2.2862 | 2.2723 | 2.6275 | 3.7809 | 3.7809 | 2.6275 | 4.2354 | F4 | 1.6166 | 2.8229 | 2.2862 | 2.2862 | 3.2332 | 2.2723 | 3.7809 | 3.7809 | 2.6275 | 2.6275 | 4.2354 | F5 | 1.6166 | 2.8229 | 3.2332 | 2.2862 | 2.2862 | 2.2723 | 3.7809 | 2.6275 | 2.6275 | 3.7809 | 4.2354 | F6 | 1.6166 | 2.8229 | 2.2862 | 3.2332 | 2.2862 | 2.2723 | 2.6275 | 2.6275 | 3.7809 | 3.7809 | 4.2354 | F7 | 1.6006 | 3.9111 | 2.2723 | 2.2723 | 2.2723 | 2.2723 | 4.2354 | 4.2354 | 4.2354 | 4.2354 | 5.5117 | F8 | 2.8229 | 1.6166 | 2.6275 | 3.7809 | 3.7809 | 2.6275 | 4.2354 | 2.2862 | 3.2332 | 2.2862 | 2.2723 | F9 | 2.8229 | 1.6166 | 3.7809 | 3.7809 | 2.6275 | 2.6275 | 4.2354 | 2.2862 | 2.2862 | 3.2332 | 2.2723 | F10 | 2.8229 | 1.6166 | 3.7809 | 2.6275 | 2.6275 | 3.7809 | 4.2354 | 3.2332 | 2.2862 | 2.2862 | 2.2723 | F11 | 2.8229 | 1.6166 | 2.6275 | 2.6275 | 3.7809 | 3.7809 | 4.2354 | 2.2862 | 3.2332 | 2.2862 | 2.2723 | F12 | 3.9111 | 1.6006 | 4.2354 | 4.2354 | 4.2354 | 4.2354 | 5.5117 | 2.2723 | 2.2723 | 2.2723 | 2.2723 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.130 | S1 | S2 | F9 | 90.130 | |
| S1 | S2 | F10 | 90.130 | S1 | S2 | F11 | 90.130 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.130 | |
| S2 | S1 | F4 | 90.130 | S2 | S1 | F5 | 90.130 | |
| S2 | S1 | F6 | 90.130 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.740 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.870 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.740 | |
| F4 | S1 | F7 | 89.870 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.870 | F6 | S1 | F7 | 89.870 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.740 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.870 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.740 | |
| F9 | S2 | F12 | 89.870 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.870 | F11 | S2 | F12 | 89.870 |