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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 | -1780.999764 |
| Energy at 298.15K | |
| HF Energy | -1779.517385 |
| Nuclear repulsion energy | 1381.815859 |
| 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 | 923 | 881 | 0.00 | |||
| 2 | A1 | 624 | 596 | 0.00 | |||
| 3 | A1 | 504 | 481 | 0.00 | |||
| 4 | A1 | 167 | 159 | 0.00 | |||
| 5 | B1 | 46 | 44 | 0.00 | |||
| 6 | B2 | 875 | 835 | 393.17 | |||
| 7 | B2 | 616 | 588 | 22.78 | |||
| 8 | B2 | 423 | 404 | 343.27 | |||
| 9 | E1 | 923 | 881 | 368.96 | |||
| 9 | E1 | 923 | 881 | 368.96 | |||
| 10 | E1 | 417 | 398 | 32.60 | |||
| 10 | E1 | 417 | 398 | 32.60 | |||
| 11 | E1 | 278 | 266 | 4.97 | |||
| 11 | E1 | 278 | 266 | 4.97 | |||
| 12 | E1 | 93 | 88 | 0.79 | |||
| 12 | E1 | 93 | 88 | 0.79 | |||
| 13 | E2 | 627 | 598 | 0.00 | |||
| 13 | E2 | 627 | 598 | 0.00 | |||
| 14 | E2 | 354 | 338 | 0.00 | |||
| 14 | E2 | 354 | 338 | 0.00 | |||
| 15 | E2 | 213 | 204 | 0.00 | |||
| 15 | E2 | 213 | 204 | 0.00 | |||
| 16 | E3 | 870 | 831 | 0.00 | |||
| 16 | E3 | 870 | 831 | 0.00 | |||
| 17 | E3 | 413 | 394 | 0.00 | |||
| 17 | E3 | 413 | 394 | 0.00 | |||
| 18 | E3 | 278 | 265 | 0.00 | |||
| 18 | E3 | 278 | 265 | 0.00 | |||
| 19 | E3 | 129 | 124 | 0.00 | |||
| 19 | E3 | 129 | 124 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03897 | 0.01952 | 0.01952 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.251 |
| S2 | 0.000 | 0.000 | -1.251 |
| F3 | 0.000 | 1.687 | 1.227 |
| F4 | -1.687 | 0.000 | 1.227 |
| F5 | 0.000 | -1.687 | 1.227 |
| F6 | 1.687 | 0.000 | 1.227 |
| F7 | 0.000 | 0.000 | 2.895 |
| F8 | 1.193 | 1.193 | -1.227 |
| F9 | 1.193 | -1.193 | -1.227 |
| F10 | -1.193 | -1.193 | -1.227 |
| F11 | -1.193 | 1.193 | -1.227 |
| F12 | 0.000 | 0.000 | -2.895 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.5025 | 1.6872 | 1.6872 | 1.6872 | 1.6872 | 1.6437 | 2.9982 | 2.9982 | 2.9982 | 2.9982 | 4.1462 | S2 | 2.5025 | 2.9982 | 2.9982 | 2.9982 | 2.9982 | 4.1462 | 1.6872 | 1.6872 | 1.6872 | 1.6872 | 1.6437 | F3 | 1.6872 | 2.9982 | 2.3858 | 3.3740 | 2.3858 | 2.3721 | 2.7735 | 3.9676 | 3.9676 | 2.7735 | 4.4541 | F4 | 1.6872 | 2.9982 | 2.3858 | 2.3858 | 3.3740 | 2.3721 | 3.9676 | 3.9676 | 2.7735 | 2.7735 | 4.4541 | F5 | 1.6872 | 2.9982 | 3.3740 | 2.3858 | 2.3858 | 2.3721 | 3.9676 | 2.7735 | 2.7735 | 3.9676 | 4.4541 | F6 | 1.6872 | 2.9982 | 2.3858 | 3.3740 | 2.3858 | 2.3721 | 2.7735 | 2.7735 | 3.9676 | 3.9676 | 4.4541 | F7 | 1.6437 | 4.1462 | 2.3721 | 2.3721 | 2.3721 | 2.3721 | 4.4541 | 4.4541 | 4.4541 | 4.4541 | 5.7899 | F8 | 2.9982 | 1.6872 | 2.7735 | 3.9676 | 3.9676 | 2.7735 | 4.4541 | 2.3858 | 3.3740 | 2.3858 | 2.3721 | F9 | 2.9982 | 1.6872 | 3.9676 | 3.9676 | 2.7735 | 2.7735 | 4.4541 | 2.3858 | 2.3858 | 3.3740 | 2.3721 | F10 | 2.9982 | 1.6872 | 3.9676 | 2.7735 | 2.7735 | 3.9676 | 4.4541 | 3.3740 | 2.3858 | 2.3858 | 2.3721 | F11 | 2.9982 | 1.6872 | 2.7735 | 2.7735 | 3.9676 | 3.9676 | 4.4541 | 2.3858 | 3.3740 | 2.3858 | 2.3721 | F12 | 4.1462 | 1.6437 | 4.4541 | 4.4541 | 4.4541 | 4.4541 | 5.7899 | 2.3721 | 2.3721 | 2.3721 | 2.3721 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.186 | S1 | S2 | F9 | 89.186 | |
| S1 | S2 | F10 | 89.186 | S1 | S2 | F11 | 89.186 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.186 | |
| S2 | S1 | F4 | 89.186 | S2 | S1 | F5 | 89.186 | |
| S2 | S1 | F6 | 89.186 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.988 | F3 | S1 | F5 | 178.371 | |
| F3 | S1 | F6 | 89.988 | F3 | S1 | F7 | 90.814 | |
| F4 | S1 | F5 | 89.988 | F4 | S1 | F6 | 178.371 | |
| F4 | S1 | F7 | 90.814 | F5 | S1 | F6 | 89.988 | |
| F5 | S1 | F7 | 90.814 | F6 | S1 | F7 | 90.814 | |
| F8 | S2 | F9 | 89.988 | F8 | S2 | F10 | 178.371 | |
| F8 | S2 | F11 | 89.988 | F8 | S2 | F12 | 90.814 | |
| F9 | S2 | F10 | 89.988 | F9 | S2 | F11 | 178.371 | |
| F9 | S2 | F12 | 90.814 | F10 | S2 | F11 | 89.988 | |
| F10 | S2 | F12 | 90.814 | F11 | S2 | F12 | 90.814 |