| |
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 | -1794.098286 |
| Energy at 298.15K | |
| HF Energy | -1793.228983 |
| Nuclear repulsion energy | 1442.693790 |
| 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 | 220 | 220 | 0.00 | |||
| 2 | B1 | 90 | 90 | 0.00 | |||
| 3 | B2 | 635 | 635 | 0.00 | |||
| 4 | B2 | 625 | 625 | 9.99 | |||
| 5 | B2 | 591 | 591 | 0.00 | |||
| 6 | B2 | 504 | 504 | 263.53 | |||
| 7 | E1 | 165 | 165 | 0.38 | |||
| 8 | E1 | 165 | 165 | 0.38 | |||
| 9 | E2 | 902 | 902 | 689.77 | |||
| 9 | E2 | 902 | 902 | 689.77 | |||
| 10 | E2 | 873 | 873 | 0.00 | |||
| 10 | E2 | 829 | 829 | 0.00 | |||
| 11 | E2 | 829 | 829 | 0.00 | |||
| 11 | E2 | 789 | 789 | 681.62 | |||
| 12 | E2 | 591 | 591 | 0.00 | |||
| 12 | E2 | 591 | 591 | 0.00 | |||
| 13 | E2 | 538 | 538 | 0.00 | |||
| 13 | E2 | 538 | 538 | 0.00 | |||
| 14 | E2 | 530 | 530 | 16.08 | |||
| 14 | E2 | 530 | 530 | 16.08 | |||
| 15 | E2 | 469 | 469 | 0.00 | |||
| 15 | E2 | 469 | 469 | 0.00 | |||
| 16 | E2 | 394 | 394 | 0.00 | |||
| 16 | E2 | 394 | 394 | 0.00 | |||
| 17 | E2 | 385 | 385 | 1.51 | |||
| 17 | E2 | 385 | 385 | 1.51 | |||
| 18 | E2 | 312 | 312 | 0.00 | |||
| 18 | E2 | 312 | 312 | 0.00 | |||
| 19 | E3 | 229 | 229 | 0.00 | |||
| 19 | E3 | 229 | 229 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04244 | 0.02130 | 0.02130 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.178 |
| S2 | 0.000 | 0.000 | -1.178 |
| F3 | 0.000 | 1.617 | 1.180 |
| F4 | -1.617 | 0.000 | 1.180 |
| F5 | 0.000 | -1.617 | 1.180 |
| F6 | 1.617 | 0.000 | 1.180 |
| F7 | 0.000 | 0.000 | 2.774 |
| F8 | 1.143 | 1.143 | -1.180 |
| F9 | 1.143 | -1.143 | -1.180 |
| F10 | -1.143 | -1.143 | -1.180 |
| F11 | -1.143 | 1.143 | -1.180 |
| F12 | 0.000 | 0.000 | -2.774 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3550 | 1.6166 | 1.6166 | 1.6166 | 1.6166 | 1.5968 | 2.8584 | 2.8584 | 2.8584 | 2.8584 | 3.9519 | S2 | 2.3550 | 2.8584 | 2.8584 | 2.8584 | 2.8584 | 3.9519 | 1.6166 | 1.6166 | 1.6166 | 1.6166 | 1.5968 | F3 | 1.6166 | 2.8584 | 2.2863 | 3.2333 | 2.2863 | 2.2707 | 2.6643 | 3.8067 | 3.8067 | 2.6643 | 4.2718 | F4 | 1.6166 | 2.8584 | 2.2863 | 2.2863 | 3.2333 | 2.2707 | 3.8067 | 3.8067 | 2.6643 | 2.6643 | 4.2718 | F5 | 1.6166 | 2.8584 | 3.2333 | 2.2863 | 2.2863 | 2.2707 | 3.8067 | 2.6643 | 2.6643 | 3.8067 | 4.2718 | F6 | 1.6166 | 2.8584 | 2.2863 | 3.2333 | 2.2863 | 2.2707 | 2.6643 | 2.6643 | 3.8067 | 3.8067 | 4.2718 | F7 | 1.5968 | 3.9519 | 2.2707 | 2.2707 | 2.2707 | 2.2707 | 4.2718 | 4.2718 | 4.2718 | 4.2718 | 5.5487 | F8 | 2.8584 | 1.6166 | 2.6643 | 3.8067 | 3.8067 | 2.6643 | 4.2718 | 2.2863 | 3.2333 | 2.2863 | 2.2707 | F9 | 2.8584 | 1.6166 | 3.8067 | 3.8067 | 2.6643 | 2.6643 | 4.2718 | 2.2863 | 2.2863 | 3.2333 | 2.2707 | F10 | 2.8584 | 1.6166 | 3.8067 | 2.6643 | 2.6643 | 3.8067 | 4.2718 | 3.2333 | 2.2863 | 2.2863 | 2.2707 | F11 | 2.8584 | 1.6166 | 2.6643 | 2.6643 | 3.8067 | 3.8067 | 4.2718 | 2.2863 | 3.2333 | 2.2863 | 2.2707 | F12 | 3.9519 | 1.5968 | 4.2718 | 4.2718 | 4.2718 | 4.2718 | 5.5487 | 2.2707 | 2.2707 | 2.2707 | 2.2707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.081 | S1 | S2 | F9 | 90.081 | |
| S1 | S2 | F10 | 90.081 | S1 | S2 | F11 | 90.081 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.081 | |
| S2 | S1 | F4 | 90.081 | S2 | S1 | F5 | 90.081 | |
| S2 | S1 | F6 | 90.081 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.839 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.919 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.839 | |
| F4 | S1 | F7 | 89.919 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.919 | F6 | S1 | F7 | 89.919 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.839 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.919 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.839 | |
| F9 | S2 | F12 | 89.919 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.919 | F11 | S2 | F12 | 89.919 |