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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 | -1789.939862 |
| Energy at 298.15K | |
| HF Energy | -1788.333960 |
| Nuclear repulsion energy | 1311.720196 |
| 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 | 774 | 736 | 0.00 | |||
| 2 | A1 | 538 | 511 | 0.00 | |||
| 3 | A1 | 407 | 387 | 0.00 | |||
| 4 | A1 | 127 | 121 | 0.00 | |||
| 5 | B1 | 49 | 46 | 0.00 | |||
| 6 | B2 | 759 | 721 | 279.89 | |||
| 7 | B2 | 545 | 518 | 5.71 | |||
| 8 | B2 | 378 | 359 | 164.71 | |||
| 9 | E1 | 785 | 746 | 312.28 | |||
| 9 | E1 | 785 | 746 | 312.28 | |||
| 10 | E1 | 355 | 337 | 20.00 | |||
| 10 | E1 | 355 | 337 | 20.00 | |||
| 11 | E1 | 239 | 227 | 2.75 | |||
| 11 | E1 | 239 | 227 | 2.75 | |||
| 12 | E1 | 91 | 86 | 0.41 | |||
| 12 | E1 | 91 | 86 | 0.41 | |||
| 13 | E2 | 535 | 508 | 0.00 | |||
| 13 | E2 | 535 | 508 | 0.00 | |||
| 14 | E2 | 310 | 294 | 0.00 | |||
| 14 | E2 | 310 | 294 | 0.00 | |||
| 15 | E2 | 179 | 170 | 0.00 | |||
| 15 | E2 | 179 | 170 | 0.00 | |||
| 16 | E3 | 746 | 709 | 0.00 | |||
| 16 | E3 | 746 | 709 | 0.00 | |||
| 17 | E3 | 354 | 336 | 0.00 | |||
| 17 | E3 | 354 | 336 | 0.00 | |||
| 18 | E3 | 240 | 228 | 0.00 | |||
| 18 | E3 | 240 | 228 | 0.00 | |||
| 19 | E3 | 120 | 114 | 0.00 | |||
| 19 | E3 | 120 | 114 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03541 | 0.01745 | 0.01745 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.335 |
| S2 | 0.000 | 0.000 | -1.335 |
| F3 | 0.000 | 1.770 | 1.307 |
| F4 | -1.770 | 0.000 | 1.307 |
| F5 | 0.000 | -1.770 | 1.307 |
| F6 | 1.770 | 0.000 | 1.307 |
| F7 | 0.000 | 0.000 | 3.054 |
| F8 | 1.251 | 1.251 | -1.307 |
| F9 | 1.251 | -1.251 | -1.307 |
| F10 | -1.251 | -1.251 | -1.307 |
| F11 | -1.251 | 1.251 | -1.307 |
| F12 | 0.000 | 0.000 | -3.054 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.6710 | 1.7701 | 1.7701 | 1.7701 | 1.7701 | 1.7185 | 3.1808 | 3.1808 | 3.1808 | 3.1808 | 4.3895 | S2 | 2.6710 | 3.1808 | 3.1808 | 3.1808 | 3.1808 | 4.3895 | 1.7701 | 1.7701 | 1.7701 | 1.7701 | 1.7185 | F3 | 1.7701 | 3.1808 | 2.5029 | 3.5397 | 2.5029 | 2.4865 | 2.9450 | 4.1872 | 4.1872 | 2.9450 | 4.7069 | F4 | 1.7701 | 3.1808 | 2.5029 | 2.5029 | 3.5397 | 2.4865 | 4.1872 | 4.1872 | 2.9450 | 2.9450 | 4.7069 | F5 | 1.7701 | 3.1808 | 3.5397 | 2.5029 | 2.5029 | 2.4865 | 4.1872 | 2.9450 | 2.9450 | 4.1872 | 4.7069 | F6 | 1.7701 | 3.1808 | 2.5029 | 3.5397 | 2.5029 | 2.4865 | 2.9450 | 2.9450 | 4.1872 | 4.1872 | 4.7069 | F7 | 1.7185 | 4.3895 | 2.4865 | 2.4865 | 2.4865 | 2.4865 | 4.7069 | 4.7069 | 4.7069 | 4.7069 | 6.1080 | F8 | 3.1808 | 1.7701 | 2.9450 | 4.1872 | 4.1872 | 2.9450 | 4.7069 | 2.5029 | 3.5397 | 2.5029 | 2.4865 | F9 | 3.1808 | 1.7701 | 4.1872 | 4.1872 | 2.9450 | 2.9450 | 4.7069 | 2.5029 | 2.5029 | 3.5397 | 2.4865 | F10 | 3.1808 | 1.7701 | 4.1872 | 2.9450 | 2.9450 | 4.1872 | 4.7069 | 3.5397 | 2.5029 | 2.5029 | 2.4865 | F11 | 3.1808 | 1.7701 | 2.9450 | 2.9450 | 4.1872 | 4.1872 | 4.7069 | 2.5029 | 3.5397 | 2.5029 | 2.4865 | F12 | 4.3895 | 1.7185 | 4.7069 | 4.7069 | 4.7069 | 4.7069 | 6.1080 | 2.4865 | 2.4865 | 2.4865 | 2.4865 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.094 | S1 | S2 | F9 | 89.094 | |
| S1 | S2 | F10 | 89.094 | S1 | S2 | F11 | 89.094 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.094 | |
| S2 | S1 | F4 | 89.094 | S2 | S1 | F5 | 89.094 | |
| S2 | S1 | F6 | 89.094 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.986 | F3 | S1 | F5 | 178.187 | |
| F3 | S1 | F6 | 89.986 | F3 | S1 | F7 | 90.906 | |
| F4 | S1 | F5 | 89.986 | F4 | S1 | F6 | 178.187 | |
| F4 | S1 | F7 | 90.906 | F5 | S1 | F6 | 89.986 | |
| F5 | S1 | F7 | 90.906 | F6 | S1 | F7 | 90.906 | |
| F8 | S2 | F9 | 89.986 | F8 | S2 | F10 | 178.187 | |
| F8 | S2 | F11 | 89.986 | F8 | S2 | F12 | 90.906 | |
| F9 | S2 | F10 | 89.986 | F9 | S2 | F11 | 178.187 | |
| F9 | S2 | F12 | 90.906 | F10 | S2 | F11 | 89.986 | |
| F10 | S2 | F12 | 90.906 | F11 | S2 | F12 | 90.906 |