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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 | -1791.683105 |
| Energy at 298.15K | |
| HF Energy | -1789.209094 |
| Nuclear repulsion energy | 1441.785402 |
| 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 | 895 | 858 | 0.00 | |||
| 2 | A1 | 655 | 628 | 0.00 | |||
| 3 | A1 | 593 | 568 | 0.00 | |||
| 4 | A1 | 234 | 225 | 0.00 | |||
| 5 | B1 | 103 | 99 | 0.00 | |||
| 6 | B2 | 809 | 776 | 584.57 | |||
| 7 | B2 | 638 | 611 | 2.81 | |||
| 8 | B2 | 506 | 485 | 230.28 | |||
| 9 | E1 | 933 | 895 | 602.98 | |||
| 9 | E1 | 933 | 895 | 602.98 | |||
| 10 | E1 | 516 | 495 | 15.74 | |||
| 10 | E1 | 516 | 495 | 15.74 | |||
| 11 | E1 | 378 | 362 | 0.91 | |||
| 11 | E1 | 378 | 362 | 0.91 | |||
| 12 | E1 | 170 | 163 | 0.18 | |||
| 12 | E1 | 170 | 163 | 0.18 | |||
| 13 | E2 | 618 | 592 | 0.00 | |||
| 13 | E2 | 618 | 592 | 0.00 | |||
| 14 | E2 | 452 | 434 | 0.00 | |||
| 14 | E2 | 452 | 434 | 0.00 | |||
| 15 | E2 | 314 | 301 | 0.00 | |||
| 15 | E2 | 314 | 301 | 0.00 | |||
| 16 | E3 | 863 | 828 | 0.00 | |||
| 16 | E3 | 863 | 828 | 0.00 | |||
| 17 | E3 | 527 | 505 | 0.00 | |||
| 17 | E3 | 527 | 505 | 0.00 | |||
| 18 | E3 | 382 | 367 | 0.00 | |||
| 18 | E3 | 382 | 367 | 0.00 | |||
| 19 | E3 | 232 | 223 | 0.00 | |||
| 19 | E3 | 232 | 223 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04183 | 0.02154 | 0.02154 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.156 |
| S2 | 0.000 | 0.000 | -1.156 |
| F3 | 0.000 | 1.628 | 1.160 |
| F4 | -1.628 | 0.000 | 1.160 |
| F5 | 0.000 | -1.628 | 1.160 |
| F6 | 1.628 | 0.000 | 1.160 |
| F7 | 0.000 | 0.000 | 2.769 |
| F8 | 1.151 | 1.151 | -1.160 |
| F9 | 1.151 | -1.151 | -1.160 |
| F10 | -1.151 | -1.151 | -1.160 |
| F11 | -1.151 | 1.151 | -1.160 |
| F12 | 0.000 | 0.000 | -2.769 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3123 | 1.6284 | 1.6284 | 1.6284 | 1.6284 | 1.6126 | 2.8314 | 2.8314 | 2.8314 | 2.8314 | 3.9248 | S2 | 2.3123 | 2.8314 | 2.8314 | 2.8314 | 2.8314 | 3.9248 | 1.6284 | 1.6284 | 1.6284 | 1.6284 | 1.6126 | F3 | 1.6284 | 2.8314 | 2.3028 | 3.2567 | 2.3028 | 2.2889 | 2.6338 | 3.7995 | 3.7995 | 2.6338 | 4.2529 | F4 | 1.6284 | 2.8314 | 2.3028 | 2.3028 | 3.2567 | 2.2889 | 3.7995 | 3.7995 | 2.6338 | 2.6338 | 4.2529 | F5 | 1.6284 | 2.8314 | 3.2567 | 2.3028 | 2.3028 | 2.2889 | 3.7995 | 2.6338 | 2.6338 | 3.7995 | 4.2529 | F6 | 1.6284 | 2.8314 | 2.3028 | 3.2567 | 2.3028 | 2.2889 | 2.6338 | 2.6338 | 3.7995 | 3.7995 | 4.2529 | F7 | 1.6126 | 3.9248 | 2.2889 | 2.2889 | 2.2889 | 2.2889 | 4.2529 | 4.2529 | 4.2529 | 4.2529 | 5.5374 | F8 | 2.8314 | 1.6284 | 2.6338 | 3.7995 | 3.7995 | 2.6338 | 4.2529 | 2.3029 | 3.2567 | 2.3029 | 2.2889 | F9 | 2.8314 | 1.6284 | 3.7995 | 3.7995 | 2.6338 | 2.6338 | 4.2529 | 2.3029 | 2.3029 | 3.2567 | 2.2889 | F10 | 2.8314 | 1.6284 | 3.7995 | 2.6338 | 2.6338 | 3.7995 | 4.2529 | 3.2567 | 2.3029 | 2.3029 | 2.2889 | F11 | 2.8314 | 1.6284 | 2.6338 | 2.6338 | 3.7995 | 3.7995 | 4.2529 | 2.3029 | 3.2567 | 2.3029 | 2.2889 | F12 | 3.9248 | 1.6126 | 4.2529 | 4.2529 | 4.2529 | 4.2529 | 5.5374 | 2.2889 | 2.2889 | 2.2889 | 2.2889 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.140 | S1 | S2 | F9 | 90.140 | |
| S1 | S2 | F10 | 90.140 | S1 | S2 | F11 | 90.140 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.140 | |
| S2 | S1 | F4 | 90.140 | S2 | S1 | F5 | 90.140 | |
| S2 | S1 | F6 | 90.140 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.720 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.860 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.720 | |
| F4 | S1 | F7 | 89.860 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.860 | F6 | S1 | F7 | 89.860 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.720 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.860 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.720 | |
| F9 | S2 | F12 | 89.860 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.860 | F11 | S2 | F12 | 89.860 |