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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 | -1781.683554 |
| Energy at 298.15K | |
| HF Energy | -1780.195550 |
| Nuclear repulsion energy | 1489.470093 |
| 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 | 1033 | 983 | 0.00 | |||
| 2 | A1 | 756 | 719 | 0.00 | |||
| 3 | A1 | 653 | 621 | 0.00 | |||
| 4 | A1 | 294 | 280 | 0.00 | |||
| 5 | B1 | 121 | 115 | 0.00 | |||
| 6 | B2 | 940 | 894 | 583.51 | |||
| 7 | B2 | 736 | 700 | 1.33 | |||
| 8 | B2 | 580 | 552 | 271.99 | |||
| 9 | E1 | 1073 | 1021 | 582.20 | |||
| 9 | E1 | 1073 | 1021 | 582.20 | |||
| 10 | E1 | 562 | 535 | 38.97 | |||
| 10 | E1 | 562 | 535 | 38.97 | |||
| 11 | E1 | 420 | 399 | 7.58 | |||
| 11 | E1 | 420 | 399 | 7.58 | |||
| 12 | E1 | 197 | 187 | 1.03 | |||
| 12 | E1 | 197 | 187 | 1.03 | |||
| 13 | E2 | 712 | 677 | 0.00 | |||
| 13 | E2 | 712 | 677 | 0.00 | |||
| 14 | E2 | 496 | 471 | 0.00 | |||
| 14 | E2 | 496 | 471 | 0.00 | |||
| 15 | E2 | 351 | 334 | 0.00 | |||
| 15 | E2 | 351 | 334 | 0.00 | |||
| 16 | E3 | 1000 | 951 | 0.00 | |||
| 16 | E3 | 1000 | 951 | 0.00 | |||
| 17 | E3 | 565 | 537 | 0.00 | |||
| 17 | E3 | 565 | 537 | 0.00 | |||
| 18 | E3 | 419 | 399 | 0.00 | |||
| 18 | E3 | 419 | 399 | 0.00 | |||
| 19 | E3 | 265 | 252 | 0.00 | |||
| 19 | E3 | 265 | 252 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04366 | 0.02342 | 0.02342 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.084 |
| S2 | 0.000 | 0.000 | -1.084 |
| F3 | 0.000 | 1.594 | 1.093 |
| F4 | -1.594 | 0.000 | 1.093 |
| F5 | 0.000 | -1.594 | 1.093 |
| F6 | 1.594 | 0.000 | 1.093 |
| F7 | 0.000 | 0.000 | 2.667 |
| F8 | 1.127 | 1.127 | -1.093 |
| F9 | 1.127 | -1.127 | -1.093 |
| F10 | -1.127 | -1.127 | -1.093 |
| F11 | -1.127 | 1.127 | -1.093 |
| F12 | 0.000 | 0.000 | -2.667 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.1675 | 1.5938 | 1.5938 | 1.5938 | 1.5938 | 1.5828 | 2.6975 | 2.6975 | 2.6975 | 2.6975 | 3.7503 | S2 | 2.1675 | 2.6975 | 2.6975 | 2.6975 | 2.6975 | 3.7503 | 1.5938 | 1.5938 | 1.5938 | 1.5938 | 1.5828 | F3 | 1.5938 | 2.6975 | 2.2540 | 3.1876 | 2.2540 | 2.2400 | 2.5025 | 3.6670 | 3.6670 | 2.5025 | 4.0829 | F4 | 1.5938 | 2.6975 | 2.2540 | 2.2540 | 3.1876 | 2.2400 | 3.6670 | 3.6670 | 2.5025 | 2.5025 | 4.0829 | F5 | 1.5938 | 2.6975 | 3.1876 | 2.2540 | 2.2540 | 2.2400 | 3.6670 | 2.5025 | 2.5025 | 3.6670 | 4.0829 | F6 | 1.5938 | 2.6975 | 2.2540 | 3.1876 | 2.2540 | 2.2400 | 2.5025 | 2.5025 | 3.6670 | 3.6670 | 4.0829 | F7 | 1.5828 | 3.7503 | 2.2400 | 2.2400 | 2.2400 | 2.2400 | 4.0829 | 4.0829 | 4.0829 | 4.0829 | 5.3330 | F8 | 2.6975 | 1.5938 | 2.5025 | 3.6670 | 3.6670 | 2.5025 | 4.0829 | 2.2540 | 3.1876 | 2.2540 | 2.2400 | F9 | 2.6975 | 1.5938 | 3.6670 | 3.6670 | 2.5025 | 2.5025 | 4.0829 | 2.2540 | 2.2540 | 3.1876 | 2.2400 | F10 | 2.6975 | 1.5938 | 3.6670 | 2.5025 | 2.5025 | 3.6670 | 4.0829 | 3.1876 | 2.2540 | 2.2540 | 2.2400 | F11 | 2.6975 | 1.5938 | 2.5025 | 2.5025 | 3.6670 | 3.6670 | 4.0829 | 2.2540 | 3.1876 | 2.2540 | 2.2400 | F12 | 3.7503 | 1.5828 | 4.0829 | 4.0829 | 4.0829 | 4.0829 | 5.3330 | 2.2400 | 2.2400 | 2.2400 | 2.2400 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.315 | S1 | S2 | F9 | 90.315 | |
| S1 | S2 | F10 | 90.315 | S1 | S2 | F11 | 90.315 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.315 | |
| S2 | S1 | F4 | 90.315 | S2 | S1 | F5 | 90.315 | |
| S2 | S1 | F6 | 90.315 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.998 | F3 | S1 | F5 | 179.371 | |
| F3 | S1 | F6 | 89.998 | F3 | S1 | F7 | 89.685 | |
| F4 | S1 | F5 | 89.998 | F4 | S1 | F6 | 179.371 | |
| F4 | S1 | F7 | 89.685 | F5 | S1 | F6 | 89.998 | |
| F5 | S1 | F7 | 89.685 | F6 | S1 | F7 | 89.685 | |
| F8 | S2 | F9 | 89.998 | F8 | S2 | F10 | 179.371 | |
| F8 | S2 | F11 | 89.998 | F8 | S2 | F12 | 89.685 | |
| F9 | S2 | F10 | 89.998 | F9 | S2 | F11 | 179.371 | |
| F9 | S2 | F12 | 89.685 | F10 | S2 | F11 | 89.998 | |
| F10 | S2 | F12 | 89.685 | F11 | S2 | F12 | 89.685 |