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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 | -1791.206035 |
| Energy at 298.15K | |
| HF Energy | -1789.053670 |
| Nuclear repulsion energy | 1465.821908 |
| 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 | 949 | 887 | 0.00 | |||
| 2 | A1 | 704 | 658 | 0.00 | |||
| 3 | A1 | 617 | 576 | 0.00 | |||
| 4 | A1 | 262 | 245 | 0.00 | |||
| 5 | B1 | 124 | 116 | 0.00 | |||
| 6 | B2 | 860 | 803 | 587.87 | |||
| 7 | B2 | 683 | 638 | 1.89 | |||
| 8 | B2 | 540 | 504 | 235.87 | |||
| 9 | E1 | 990 | 925 | 609.22 | |||
| 9 | E1 | 990 | 925 | 609.22 | |||
| 10 | E1 | 538 | 503 | 20.91 | |||
| 10 | E1 | 538 | 503 | 20.91 | |||
| 11 | E1 | 399 | 373 | 2.99 | |||
| 11 | E1 | 399 | 373 | 2.99 | |||
| 12 | E1 | 189 | 176 | 0.37 | |||
| 12 | E1 | 189 | 176 | 0.37 | |||
| 13 | E2 | 656 | 613 | 0.00 | |||
| 13 | E2 | 656 | 613 | 0.00 | |||
| 14 | E2 | 479 | 448 | 0.00 | |||
| 14 | E2 | 479 | 448 | 0.00 | |||
| 15 | E2 | 332 | 310 | 0.00 | |||
| 15 | E2 | 332 | 310 | 0.00 | |||
| 16 | E3 | 916 | 856 | 0.00 | |||
| 16 | E3 | 916 | 856 | 0.00 | |||
| 17 | E3 | 546 | 510 | 0.00 | |||
| 17 | E3 | 546 | 510 | 0.00 | |||
| 18 | E3 | 402 | 376 | 0.00 | |||
| 18 | E3 | 402 | 376 | 0.00 | |||
| 19 | E3 | 252 | 235 | 0.00 | |||
| 19 | E3 | 252 | 235 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04292 | 0.02240 | 0.02240 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.126 |
| S2 | 0.000 | 0.000 | -1.126 |
| F3 | 0.000 | 1.608 | 1.131 |
| F4 | -1.608 | 0.000 | 1.131 |
| F5 | 0.000 | -1.608 | 1.131 |
| F6 | 1.608 | 0.000 | 1.131 |
| F7 | 0.000 | 0.000 | 2.718 |
| F8 | 1.137 | 1.137 | -1.131 |
| F9 | 1.137 | -1.137 | -1.131 |
| F10 | -1.137 | -1.137 | -1.131 |
| F11 | -1.137 | 1.137 | -1.131 |
| F12 | 0.000 | 0.000 | -2.718 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2518 | 1.6076 | 1.6076 | 1.6076 | 1.6076 | 1.5918 | 2.7709 | 2.7709 | 2.7709 | 2.7709 | 3.8436 | S2 | 2.2518 | 2.7709 | 2.7709 | 2.7709 | 2.7709 | 3.8436 | 1.6076 | 1.6076 | 1.6076 | 1.6076 | 1.5918 | F3 | 1.6076 | 2.7709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | 2.5749 | 3.7337 | 3.7337 | 2.5749 | 4.1709 | F4 | 1.6076 | 2.7709 | 2.2735 | 2.2735 | 3.2153 | 2.2588 | 3.7337 | 3.7337 | 2.5749 | 2.5749 | 4.1709 | F5 | 1.6076 | 2.7709 | 3.2153 | 2.2735 | 2.2735 | 2.2588 | 3.7337 | 2.5749 | 2.5749 | 3.7337 | 4.1709 | F6 | 1.6076 | 2.7709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | 2.5749 | 2.5749 | 3.7337 | 3.7337 | 4.1709 | F7 | 1.5918 | 3.8436 | 2.2588 | 2.2588 | 2.2588 | 2.2588 | 4.1709 | 4.1709 | 4.1709 | 4.1709 | 5.4354 | F8 | 2.7709 | 1.6076 | 2.5749 | 3.7337 | 3.7337 | 2.5749 | 4.1709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | F9 | 2.7709 | 1.6076 | 3.7337 | 3.7337 | 2.5749 | 2.5749 | 4.1709 | 2.2735 | 2.2735 | 3.2153 | 2.2588 | F10 | 2.7709 | 1.6076 | 3.7337 | 2.5749 | 2.5749 | 3.7337 | 4.1709 | 3.2153 | 2.2735 | 2.2735 | 2.2588 | F11 | 2.7709 | 1.6076 | 2.5749 | 2.5749 | 3.7337 | 3.7337 | 4.1709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | F12 | 3.8436 | 1.5918 | 4.1709 | 4.1709 | 4.1709 | 4.1709 | 5.4354 | 2.2588 | 2.2588 | 2.2588 | 2.2588 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.180 | S1 | S2 | F9 | 90.180 | |
| S1 | S2 | F10 | 90.180 | S1 | S2 | F11 | 90.180 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.180 | |
| S2 | S1 | F4 | 90.180 | S2 | S1 | F5 | 90.180 | |
| S2 | S1 | F6 | 90.180 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.640 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.820 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.640 | |
| F4 | S1 | F7 | 89.820 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.820 | F6 | S1 | F7 | 89.820 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.640 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.820 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.640 | |
| F9 | S2 | F12 | 89.820 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.820 | F11 | S2 | F12 | 89.820 |