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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 | -1792.761606 |
| Energy at 298.15K | |
| HF Energy | -1792.206637 |
| Nuclear repulsion energy | 1315.747627 |
| 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 | 125 | 125 | 0.00 | |||
| 2 | B1 | 45 | 45 | 0.00 | |||
| 3 | E1 | 796 | 796 | 318.40 | |||
| 4 | E1 | 796 | 796 | 318.40 | |||
| 5 | E2 | 777 | 777 | 0.00 | |||
| 6 | E2 | 756 | 756 | 315.46 | |||
| 7 | E2 | 544 | 544 | 0.00 | |||
| 8 | E2 | 541 | 541 | 20.18 | |||
| 9 | E2 | 538 | 538 | 0.00 | |||
| 9 | E2 | 538 | 538 | 0.00 | |||
| 10 | E2 | 394 | 394 | 0.00 | |||
| 10 | E2 | 354 | 354 | 251.41 | |||
| 11 | E2 | 350 | 350 | 19.90 | |||
| 11 | E2 | 350 | 350 | 19.90 | |||
| 12 | E2 | 348 | 348 | 0.01 | |||
| 12 | E2 | 348 | 348 | 0.01 | |||
| 13 | E2 | 304 | 304 | 0.00 | |||
| 13 | E2 | 304 | 304 | 0.00 | |||
| 14 | E2 | 239 | 239 | 0.00 | |||
| 14 | E2 | 239 | 239 | 0.00 | |||
| 15 | E2 | 236 | 236 | 2.43 | |||
| 15 | E2 | 236 | 236 | 2.43 | |||
| 16 | E2 | 176 | 176 | 0.00 | |||
| 16 | E2 | 176 | 176 | 0.00 | |||
| 17 | E2 | 117 | 117 | 0.00 | |||
| 17 | E2 | 117 | 117 | 0.00 | |||
| 18 | E2 | 84 | 84 | 0.44 | |||
| 18 | E2 | 84 | 84 | 0.44 | |||
| 19 | E3 | 756 | 756 | 0.00 | |||
| 19 | E3 | 756 | 756 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03563 | 0.01755 | 0.01755 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.330 |
| S2 | 0.000 | 0.000 | -1.330 |
| F3 | 0.000 | 1.764 | 1.303 |
| F4 | -1.764 | 0.000 | 1.303 |
| F5 | 0.000 | -1.764 | 1.303 |
| F6 | 1.764 | 0.000 | 1.303 |
| F7 | 0.000 | 0.000 | 3.047 |
| F8 | 1.248 | 1.248 | -1.303 |
| F9 | 1.248 | -1.248 | -1.303 |
| F10 | -1.248 | -1.248 | -1.303 |
| F11 | -1.248 | 1.248 | -1.303 |
| F12 | 0.000 | 0.000 | -3.047 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.6603 | 1.7645 | 1.7645 | 1.7645 | 1.7645 | 1.7164 | 3.1693 | 3.1693 | 3.1693 | 3.1693 | 4.3767 | S2 | 2.6603 | 3.1693 | 3.1693 | 3.1693 | 3.1693 | 4.3767 | 1.7645 | 1.7645 | 1.7645 | 1.7645 | 1.7164 | F3 | 1.7645 | 3.1693 | 2.4950 | 3.5285 | 2.4950 | 2.4806 | 2.9346 | 4.1732 | 4.1732 | 2.9346 | 4.6935 | F4 | 1.7645 | 3.1693 | 2.4950 | 2.4950 | 3.5285 | 2.4806 | 4.1732 | 4.1732 | 2.9346 | 2.9346 | 4.6935 | F5 | 1.7645 | 3.1693 | 3.5285 | 2.4950 | 2.4950 | 2.4806 | 4.1732 | 2.9346 | 2.9346 | 4.1732 | 4.6935 | F6 | 1.7645 | 3.1693 | 2.4950 | 3.5285 | 2.4950 | 2.4806 | 2.9346 | 2.9346 | 4.1732 | 4.1732 | 4.6935 | F7 | 1.7164 | 4.3767 | 2.4806 | 2.4806 | 2.4806 | 2.4806 | 4.6935 | 4.6935 | 4.6935 | 4.6935 | 6.0931 | F8 | 3.1693 | 1.7645 | 2.9346 | 4.1732 | 4.1732 | 2.9346 | 4.6935 | 2.4950 | 3.5285 | 2.4950 | 2.4806 | F9 | 3.1693 | 1.7645 | 4.1732 | 4.1732 | 2.9346 | 2.9346 | 4.6935 | 2.4950 | 2.4950 | 3.5285 | 2.4806 | F10 | 3.1693 | 1.7645 | 4.1732 | 2.9346 | 2.9346 | 4.1732 | 4.6935 | 3.5285 | 2.4950 | 2.4950 | 2.4806 | F11 | 3.1693 | 1.7645 | 2.9346 | 2.9346 | 4.1732 | 4.1732 | 4.6935 | 2.4950 | 3.5285 | 2.4950 | 2.4806 | F12 | 4.3767 | 1.7164 | 4.6935 | 4.6935 | 4.6935 | 4.6935 | 6.0931 | 2.4806 | 2.4806 | 2.4806 | 2.4806 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.109 | S1 | S2 | F9 | 89.109 | |
| S1 | S2 | F10 | 89.109 | S1 | S2 | F11 | 89.109 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.109 | |
| S2 | S1 | F4 | 89.109 | S2 | S1 | F5 | 89.109 | |
| S2 | S1 | F6 | 89.109 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.986 | F3 | S1 | F5 | 178.218 | |
| F3 | S1 | F6 | 89.986 | F3 | S1 | F7 | 90.891 | |
| F4 | S1 | F5 | 89.986 | F4 | S1 | F6 | 178.218 | |
| F4 | S1 | F7 | 90.891 | F5 | S1 | F6 | 89.986 | |
| F5 | S1 | F7 | 90.891 | F6 | S1 | F7 | 90.891 | |
| F8 | S2 | F9 | 89.986 | F8 | S2 | F10 | 178.218 | |
| F8 | S2 | F11 | 89.986 | F8 | S2 | F12 | 90.891 | |
| F9 | S2 | F10 | 89.986 | F9 | S2 | F11 | 178.218 | |
| F9 | S2 | F12 | 90.891 | F10 | S2 | F11 | 89.986 | |
| F10 | S2 | F12 | 90.891 | F11 | S2 | F12 | 90.891 |