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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 | -1791.143953 |
| Energy at 298.15K | |
| HF Energy | -1789.056685 |
| Nuclear repulsion energy | 1469.736228 |
| 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 | 965 | 911 | 0.00 | |||
| 2 | A1 | 719 | 679 | 0.00 | |||
| 3 | A1 | 625 | 590 | 0.00 | |||
| 4 | A1 | 269 | 254 | 0.00 | |||
| 5 | B1 | 125 | 118 | 0.00 | |||
| 6 | B2 | 872 | 823 | 588.73 | |||
| 7 | B2 | 696 | 657 | 2.55 | |||
| 8 | B2 | 547 | 516 | 243.19 | |||
| 9 | E1 | 1012 | 956 | 608.79 | |||
| 9 | E1 | 1012 | 956 | 608.79 | |||
| 10 | E1 | 544 | 514 | 24.17 | |||
| 10 | E1 | 544 | 514 | 24.17 | |||
| 11 | E1 | 405 | 382 | 3.30 | |||
| 11 | E1 | 405 | 382 | 3.30 | |||
| 12 | E1 | 191 | 180 | 0.42 | |||
| 12 | E1 | 191 | 180 | 0.42 | |||
| 13 | E2 | 668 | 631 | 0.00 | |||
| 13 | E2 | 668 | 631 | 0.00 | |||
| 14 | E2 | 484 | 457 | 0.00 | |||
| 14 | E2 | 484 | 457 | 0.00 | |||
| 15 | E2 | 338 | 319 | 0.00 | |||
| 15 | E2 | 338 | 319 | 0.00 | |||
| 16 | E3 | 942 | 889 | 0.00 | |||
| 16 | E3 | 942 | 889 | 0.00 | |||
| 17 | E3 | 553 | 522 | 0.00 | |||
| 17 | E3 | 553 | 522 | 0.00 | |||
| 18 | E3 | 408 | 385 | 0.00 | |||
| 18 | E3 | 408 | 385 | 0.00 | |||
| 19 | E3 | 257 | 242 | 0.00 | |||
| 19 | E3 | 257 | 242 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04319 | 0.02250 | 0.02250 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.122 |
| S2 | 0.000 | 0.000 | -1.122 |
| F3 | 0.000 | 1.602 | 1.130 |
| F4 | -1.602 | 0.000 | 1.130 |
| F5 | 0.000 | -1.602 | 1.130 |
| F6 | 1.602 | 0.000 | 1.130 |
| F7 | 0.000 | 0.000 | 2.712 |
| F8 | 1.133 | 1.133 | -1.130 |
| F9 | 1.133 | -1.133 | -1.130 |
| F10 | -1.133 | -1.133 | -1.130 |
| F11 | -1.133 | 1.133 | -1.130 |
| F12 | 0.000 | 0.000 | -2.712 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2443 | 1.6025 | 1.6025 | 1.6025 | 1.6025 | 1.5897 | 2.7642 | 2.7642 | 2.7642 | 2.7642 | 3.8339 | S2 | 2.2443 | 2.7642 | 2.7642 | 2.7642 | 2.7642 | 3.8339 | 1.6025 | 1.6025 | 1.6025 | 1.6025 | 1.5897 | F3 | 1.6025 | 2.7642 | 2.2662 | 3.2049 | 2.2662 | 2.2515 | 2.5716 | 3.7250 | 3.7250 | 2.5716 | 4.1627 | F4 | 1.6025 | 2.7642 | 2.2662 | 2.2662 | 3.2049 | 2.2515 | 3.7250 | 3.7250 | 2.5716 | 2.5716 | 4.1627 | F5 | 1.6025 | 2.7642 | 3.2049 | 2.2662 | 2.2662 | 2.2515 | 3.7250 | 2.5716 | 2.5716 | 3.7250 | 4.1627 | F6 | 1.6025 | 2.7642 | 2.2662 | 3.2049 | 2.2662 | 2.2515 | 2.5716 | 2.5716 | 3.7250 | 3.7250 | 4.1627 | F7 | 1.5897 | 3.8339 | 2.2515 | 2.2515 | 2.2515 | 2.2515 | 4.1627 | 4.1627 | 4.1627 | 4.1627 | 5.4236 | F8 | 2.7642 | 1.6025 | 2.5716 | 3.7250 | 3.7250 | 2.5716 | 4.1627 | 2.2662 | 3.2049 | 2.2662 | 2.2515 | F9 | 2.7642 | 1.6025 | 3.7250 | 3.7250 | 2.5716 | 2.5716 | 4.1627 | 2.2662 | 2.2662 | 3.2049 | 2.2515 | F10 | 2.7642 | 1.6025 | 3.7250 | 2.5716 | 2.5716 | 3.7250 | 4.1627 | 3.2049 | 2.2662 | 2.2662 | 2.2515 | F11 | 2.7642 | 1.6025 | 2.5716 | 2.5716 | 3.7250 | 3.7250 | 4.1627 | 2.2662 | 3.2049 | 2.2662 | 2.2515 | F12 | 3.8339 | 1.5897 | 4.1627 | 4.1627 | 4.1627 | 4.1627 | 5.4236 | 2.2515 | 2.2515 | 2.2515 | 2.2515 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.287 | S1 | S2 | F9 | 90.287 | |
| S1 | S2 | F10 | 90.287 | S1 | S2 | F11 | 90.287 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.287 | |
| S2 | S1 | F4 | 90.287 | S2 | S1 | F5 | 90.287 | |
| S2 | S1 | F6 | 90.287 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.427 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.713 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.427 | |
| F4 | S1 | F7 | 89.713 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.713 | F6 | S1 | F7 | 89.713 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.427 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.713 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.427 | |
| F9 | S2 | F12 | 89.713 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.713 | F11 | S2 | F12 | 89.713 |