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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 | -1780.649922 |
| Energy at 298.15K | |
| HF Energy | -1779.534606 |
| Nuclear repulsion energy | 1415.486597 |
| 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 | 1027 | 966 | 0.00 | |||
| 2 | A1 | 716 | 674 | 0.00 | |||
| 3 | A1 | 572 | 538 | 0.00 | |||
| 4 | A1 | 199 | 187 | 0.00 | |||
| 5 | B1 | 65 | 61 | 0.00 | |||
| 6 | B2 | 961 | 904 | 516.49 | |||
| 7 | B2 | 695 | 654 | 18.84 | |||
| 8 | B2 | 458 | 431 | 545.24 | |||
| 9 | E1 | 1044 | 983 | 470.21 | |||
| 9 | E1 | 1044 | 983 | 470.21 | |||
| 10 | E1 | 468 | 441 | 51.08 | |||
| 10 | E1 | 468 | 441 | 51.08 | |||
| 11 | E1 | 320 | 301 | 6.94 | |||
| 11 | E1 | 320 | 301 | 6.94 | |||
| 12 | E1 | 119 | 112 | 1.16 | |||
| 12 | E1 | 119 | 112 | 1.16 | |||
| 13 | E2 | 703 | 662 | 0.00 | |||
| 13 | E2 | 703 | 662 | 0.00 | |||
| 14 | E2 | 397 | 373 | 0.00 | |||
| 14 | E2 | 397 | 373 | 0.00 | |||
| 15 | E2 | 256 | 241 | 0.00 | |||
| 15 | E2 | 256 | 241 | 0.00 | |||
| 16 | E3 | 986 | 929 | 0.00 | |||
| 16 | E3 | 986 | 929 | 0.00 | |||
| 17 | E3 | 464 | 437 | 0.00 | |||
| 17 | E3 | 464 | 437 | 0.00 | |||
| 18 | E3 | 321 | 302 | 0.00 | |||
| 18 | E3 | 321 | 302 | 0.00 | |||
| 19 | E3 | 174 | 164 | 0.00 | |||
| 19 | E3 | 174 | 164 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04077 | 0.02055 | 0.02055 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.210 |
| S2 | 0.000 | 0.000 | -1.210 |
| F3 | 0.000 | 1.649 | 1.193 |
| F4 | -1.649 | 0.000 | 1.193 |
| F5 | 0.000 | -1.649 | 1.193 |
| F6 | 1.649 | 0.000 | 1.193 |
| F7 | 0.000 | 0.000 | 2.827 |
| F8 | 1.166 | 1.166 | -1.193 |
| F9 | 1.166 | -1.166 | -1.193 |
| F10 | -1.166 | -1.166 | -1.193 |
| F11 | -1.166 | 1.166 | -1.193 |
| F12 | 0.000 | 0.000 | -2.827 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.4205 | 1.6495 | 1.6495 | 1.6495 | 1.6495 | 1.6165 | 2.9150 | 2.9150 | 2.9150 | 2.9150 | 4.0371 | S2 | 2.4205 | 2.9150 | 2.9150 | 2.9150 | 2.9150 | 4.0371 | 1.6495 | 1.6495 | 1.6495 | 1.6495 | 1.6165 | F3 | 1.6495 | 2.9150 | 2.3326 | 3.2989 | 2.3326 | 2.3215 | 2.6996 | 3.8708 | 3.8708 | 2.6996 | 4.3452 | F4 | 1.6495 | 2.9150 | 2.3326 | 2.3326 | 3.2989 | 2.3215 | 3.8708 | 3.8708 | 2.6996 | 2.6996 | 4.3452 | F5 | 1.6495 | 2.9150 | 3.2989 | 2.3326 | 2.3326 | 2.3215 | 3.8708 | 2.6996 | 2.6996 | 3.8708 | 4.3452 | F6 | 1.6495 | 2.9150 | 2.3326 | 3.2989 | 2.3326 | 2.3215 | 2.6996 | 2.6996 | 3.8708 | 3.8708 | 4.3452 | F7 | 1.6165 | 4.0371 | 2.3215 | 2.3215 | 2.3215 | 2.3215 | 4.3452 | 4.3452 | 4.3452 | 4.3452 | 5.6536 | F8 | 2.9150 | 1.6495 | 2.6996 | 3.8708 | 3.8708 | 2.6996 | 4.3452 | 2.3326 | 3.2989 | 2.3326 | 2.3215 | F9 | 2.9150 | 1.6495 | 3.8708 | 3.8708 | 2.6996 | 2.6996 | 4.3452 | 2.3326 | 2.3326 | 3.2989 | 2.3215 | F10 | 2.9150 | 1.6495 | 3.8708 | 2.6996 | 2.6996 | 3.8708 | 4.3452 | 3.2989 | 2.3326 | 2.3326 | 2.3215 | F11 | 2.9150 | 1.6495 | 2.6996 | 2.6996 | 3.8708 | 3.8708 | 4.3452 | 2.3326 | 3.2989 | 2.3326 | 2.3215 | F12 | 4.0371 | 1.6165 | 4.3452 | 4.3452 | 4.3452 | 4.3452 | 5.6536 | 2.3215 | 2.3215 | 2.3215 | 2.3215 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.405 | S1 | S2 | F9 | 89.405 | |
| S1 | S2 | F10 | 89.405 | S1 | S2 | F11 | 89.405 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.405 | |
| S2 | S1 | F4 | 89.405 | S2 | S1 | F5 | 89.405 | |
| S2 | S1 | F6 | 89.405 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.994 | F3 | S1 | F5 | 178.810 | |
| F3 | S1 | F6 | 89.994 | F3 | S1 | F7 | 90.595 | |
| F4 | S1 | F5 | 89.994 | F4 | S1 | F6 | 178.810 | |
| F4 | S1 | F7 | 90.595 | F5 | S1 | F6 | 89.994 | |
| F5 | S1 | F7 | 90.595 | F6 | S1 | F7 | 90.595 | |
| F8 | S2 | F9 | 89.994 | F8 | S2 | F10 | 178.810 | |
| F8 | S2 | F11 | 89.994 | F8 | S2 | F12 | 90.595 | |
| F9 | S2 | F10 | 89.994 | F9 | S2 | F11 | 178.810 | |
| F9 | S2 | F12 | 90.595 | F10 | S2 | F11 | 89.994 | |
| F10 | S2 | F12 | 90.595 | F11 | S2 | F12 | 90.595 |