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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 | -1792.137503 |
| Energy at 298.15K | |
| HF Energy | -1789.462753 |
| Nuclear repulsion energy | 1453.019349 |
| 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 | 896 | 854 | 0.00 | |||
| 2 | A1 | 657 | 626 | 0.00 | |||
| 3 | A1 | 608 | 579 | 0.00 | |||
| 4 | A1 | 232 | 221 | 0.00 | |||
| 5 | B1 | 100 | 95 | 0.00 | |||
| 6 | B2 | 809 | 771 | 692.42 | |||
| 7 | B2 | 645 | 615 | 12.95 | |||
| 8 | B2 | 524 | 499 | 247.94 | |||
| 9 | E1 | 929 | 885 | 711.30 | |||
| 9 | E1 | 929 | 885 | 711.30 | |||
| 10 | E1 | 547 | 522 | 18.19 | |||
| 10 | E1 | 547 | 522 | 18.19 | |||
| 11 | E1 | 398 | 380 | 1.73 | |||
| 11 | E1 | 398 | 380 | 1.73 | |||
| 12 | E1 | 173 | 164 | 0.40 | |||
| 12 | E1 | 173 | 164 | 0.40 | |||
| 13 | E2 | 607 | 579 | 0.00 | |||
| 13 | E2 | 607 | 579 | 0.00 | |||
| 14 | E2 | 485 | 462 | 0.00 | |||
| 14 | E2 | 485 | 462 | 0.00 | |||
| 15 | E2 | 324 | 309 | 0.00 | |||
| 15 | E2 | 324 | 309 | 0.00 | |||
| 16 | E3 | 854 | 814 | 0.00 | |||
| 16 | E3 | 854 | 814 | 0.00 | |||
| 17 | E3 | 556 | 530 | 0.00 | |||
| 17 | E3 | 556 | 530 | 0.00 | |||
| 18 | E3 | 408 | 389 | 0.00 | |||
| 18 | E3 | 408 | 389 | 0.00 | |||
| 19 | E3 | 240 | 228 | 0.00 | |||
| 19 | E3 | 240 | 228 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04293 | 0.02167 | 0.02167 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.164 |
| S2 | 0.000 | 0.000 | -1.164 |
| F3 | 0.000 | 1.607 | 1.167 |
| F4 | -1.607 | 0.000 | 1.167 |
| F5 | 0.000 | -1.607 | 1.167 |
| F6 | 1.607 | 0.000 | 1.167 |
| F7 | 0.000 | 0.000 | 2.754 |
| F8 | 1.137 | 1.137 | -1.167 |
| F9 | 1.137 | -1.137 | -1.167 |
| F10 | -1.137 | -1.137 | -1.167 |
| F11 | -1.137 | 1.137 | -1.167 |
| F12 | 0.000 | 0.000 | -2.754 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3281 | 1.6074 | 1.6074 | 1.6074 | 1.6074 | 1.5894 | 2.8314 | 2.8314 | 2.8314 | 2.8314 | 3.9176 | S2 | 2.3281 | 2.8314 | 2.8314 | 2.8314 | 2.8314 | 3.9176 | 1.6074 | 1.6074 | 1.6074 | 1.6074 | 1.5894 | F3 | 1.6074 | 2.8314 | 2.2732 | 3.2148 | 2.2732 | 2.2586 | 2.6381 | 3.7772 | 3.7772 | 2.6381 | 4.2371 | F4 | 1.6074 | 2.8314 | 2.2732 | 2.2732 | 3.2148 | 2.2586 | 3.7772 | 3.7772 | 2.6381 | 2.6381 | 4.2371 | F5 | 1.6074 | 2.8314 | 3.2148 | 2.2732 | 2.2732 | 2.2586 | 3.7772 | 2.6381 | 2.6381 | 3.7772 | 4.2371 | F6 | 1.6074 | 2.8314 | 2.2732 | 3.2148 | 2.2732 | 2.2586 | 2.6381 | 2.6381 | 3.7772 | 3.7772 | 4.2371 | F7 | 1.5894 | 3.9176 | 2.2586 | 2.2586 | 2.2586 | 2.2586 | 4.2371 | 4.2371 | 4.2371 | 4.2371 | 5.5070 | F8 | 2.8314 | 1.6074 | 2.6381 | 3.7772 | 3.7772 | 2.6381 | 4.2371 | 2.2732 | 3.2148 | 2.2732 | 2.2586 | F9 | 2.8314 | 1.6074 | 3.7772 | 3.7772 | 2.6381 | 2.6381 | 4.2371 | 2.2732 | 2.2732 | 3.2148 | 2.2586 | F10 | 2.8314 | 1.6074 | 3.7772 | 2.6381 | 2.6381 | 3.7772 | 4.2371 | 3.2148 | 2.2732 | 2.2732 | 2.2586 | F11 | 2.8314 | 1.6074 | 2.6381 | 2.6381 | 3.7772 | 3.7772 | 4.2371 | 2.2732 | 3.2148 | 2.2732 | 2.2586 | F12 | 3.9176 | 1.5894 | 4.2371 | 4.2371 | 4.2371 | 4.2371 | 5.5070 | 2.2586 | 2.2586 | 2.2586 | 2.2586 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.099 | S1 | S2 | F9 | 90.099 | |
| S1 | S2 | F10 | 90.099 | S1 | S2 | F11 | 90.099 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.099 | |
| S2 | S1 | F4 | 90.099 | S2 | S1 | F5 | 90.099 | |
| S2 | S1 | F6 | 90.099 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.803 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.901 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.803 | |
| F4 | S1 | F7 | 89.901 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.901 | F6 | S1 | F7 | 89.901 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.803 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.901 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.803 | |
| F9 | S2 | F12 | 89.901 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.901 | F11 | S2 | F12 | 89.901 |