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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 | -1793.595365 |
| Energy at 298.15K | |
| HF Energy | -1792.852037 |
| Nuclear repulsion energy | 1443.903497 |
| 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 | 920 | 881 | 0.00 | |||
| 2 | A1 | 595 | 570 | 0.00 | |||
| 3 | A1 | 236 | 226 | 0.00 | |||
| 4 | B1 | 97 | 93 | 0.00 | |||
| 5 | B2 | 839 | 804 | 614.69 | |||
| 6 | B2 | 527 | 505 | 244.64 | |||
| 7 | E1 | 382 | 366 | 2.23 | |||
| 8 | E1 | 382 | 366 | 2.23 | |||
| 9 | E1 | 170 | 163 | 0.53 | |||
| 9 | E1 | 170 | 163 | 0.53 | |||
| 10 | E2 | 957 | 918 | 615.23 | |||
| 10 | E2 | 957 | 918 | 615.23 | |||
| 11 | E2 | 891 | 854 | 0.00 | |||
| 11 | E2 | 891 | 854 | 0.00 | |||
| 12 | E2 | 672 | 644 | 0.00 | |||
| 12 | E2 | 653 | 626 | 0.47 | |||
| 13 | E2 | 636 | 610 | 0.00 | |||
| 13 | E2 | 636 | 610 | 0.00 | |||
| 14 | E2 | 530 | 508 | 0.00 | |||
| 14 | E2 | 530 | 508 | 0.00 | |||
| 15 | E2 | 521 | 500 | 21.44 | |||
| 15 | E2 | 521 | 500 | 21.44 | |||
| 16 | E2 | 457 | 438 | 0.00 | |||
| 16 | E2 | 457 | 438 | 0.00 | |||
| 17 | E2 | 317 | 304 | 0.00 | |||
| 17 | E2 | 317 | 304 | 0.00 | |||
| 18 | E3 | 387 | 371 | 0.00 | |||
| 18 | E3 | 387 | 371 | 0.00 | |||
| 19 | E3 | 235 | 225 | 0.00 | |||
| 19 | E3 | 235 | 225 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04188 | 0.02163 | 0.02163 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.154 |
| S2 | 0.000 | 0.000 | -1.154 |
| F3 | 0.000 | 1.627 | 1.156 |
| F4 | -1.627 | 0.000 | 1.156 |
| F5 | 0.000 | -1.627 | 1.156 |
| F6 | 1.627 | 0.000 | 1.156 |
| F7 | 0.000 | 0.000 | 2.763 |
| F8 | 1.151 | 1.151 | -1.156 |
| F9 | 1.151 | -1.151 | -1.156 |
| F10 | -1.151 | -1.151 | -1.156 |
| F11 | -1.151 | 1.151 | -1.156 |
| F12 | 0.000 | 0.000 | -2.763 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3076 | 1.6273 | 1.6273 | 1.6273 | 1.6273 | 1.6088 | 2.8255 | 2.8255 | 2.8255 | 2.8255 | 3.9163 | S2 | 2.3076 | 2.8255 | 2.8255 | 2.8255 | 2.8255 | 3.9163 | 1.6273 | 1.6273 | 1.6273 | 1.6273 | 1.6088 | F3 | 1.6273 | 2.8255 | 2.3014 | 3.2547 | 2.3014 | 2.2867 | 2.6262 | 3.7930 | 3.7930 | 2.6262 | 4.2430 | F4 | 1.6273 | 2.8255 | 2.3014 | 2.3014 | 3.2547 | 2.2867 | 3.7930 | 3.7930 | 2.6262 | 2.6262 | 4.2430 | F5 | 1.6273 | 2.8255 | 3.2547 | 2.3014 | 2.3014 | 2.2867 | 3.7930 | 2.6262 | 2.6262 | 3.7930 | 4.2430 | F6 | 1.6273 | 2.8255 | 2.3014 | 3.2547 | 2.3014 | 2.2867 | 2.6262 | 2.6262 | 3.7930 | 3.7930 | 4.2430 | F7 | 1.6088 | 3.9163 | 2.2867 | 2.2867 | 2.2867 | 2.2867 | 4.2430 | 4.2430 | 4.2430 | 4.2430 | 5.5251 | F8 | 2.8255 | 1.6273 | 2.6262 | 3.7930 | 3.7930 | 2.6262 | 4.2430 | 2.3014 | 3.2547 | 2.3014 | 2.2867 | F9 | 2.8255 | 1.6273 | 3.7930 | 3.7930 | 2.6262 | 2.6262 | 4.2430 | 2.3014 | 2.3014 | 3.2547 | 2.2867 | F10 | 2.8255 | 1.6273 | 3.7930 | 2.6262 | 2.6262 | 3.7930 | 4.2430 | 3.2547 | 2.3014 | 2.3014 | 2.2867 | F11 | 2.8255 | 1.6273 | 2.6262 | 2.6262 | 3.7930 | 3.7930 | 4.2430 | 2.3014 | 3.2547 | 2.3014 | 2.2867 | F12 | 3.9163 | 1.6088 | 4.2430 | 4.2430 | 4.2430 | 4.2430 | 5.5251 | 2.2867 | 2.2867 | 2.2867 | 2.2867 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.078 | S1 | S2 | F9 | 90.078 | |
| S1 | S2 | F10 | 90.078 | S1 | S2 | F11 | 90.078 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.078 | |
| S2 | S1 | F4 | 90.078 | S2 | S1 | F5 | 90.078 | |
| S2 | S1 | F6 | 90.078 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.844 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.922 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.844 | |
| F4 | S1 | F7 | 89.922 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.922 | F6 | S1 | F7 | 89.922 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.844 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.922 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.844 | |
| F9 | S2 | F12 | 89.922 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.922 | F11 | S2 | F12 | 89.922 |