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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 | -1791.235684 |
| Energy at 298.15K | |
| HF Energy | -1789.083428 |
| Nuclear repulsion energy | 1457.939339 |
| 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 | 925 | 874 | 0.00 | |||
| 2 | A1 | 692 | 654 | 0.00 | |||
| 3 | A1 | 615 | 581 | 0.00 | |||
| 4 | A1 | 245 | 232 | 0.00 | |||
| 5 | B1 | 109 | 103 | 0.00 | |||
| 6 | B2 | 833 | 788 | 641.11 | |||
| 7 | B2 | 672 | 635 | 10.18 | |||
| 8 | B2 | 528 | 499 | 262.61 | |||
| 9 | E1 | 965 | 912 | 673.27 | |||
| 9 | E1 | 965 | 912 | 673.27 | |||
| 10 | E1 | 541 | 512 | 23.56 | |||
| 10 | E1 | 541 | 512 | 23.56 | |||
| 11 | E1 | 398 | 377 | 1.96 | |||
| 11 | E1 | 398 | 377 | 1.96 | |||
| 12 | E1 | 179 | 169 | 0.26 | |||
| 12 | E1 | 179 | 169 | 0.26 | |||
| 13 | E2 | 634 | 600 | 0.00 | |||
| 13 | E2 | 634 | 600 | 0.00 | |||
| 14 | E2 | 477 | 451 | 0.00 | |||
| 14 | E2 | 477 | 451 | 0.00 | |||
| 15 | E2 | 325 | 308 | 0.00 | |||
| 15 | E2 | 325 | 308 | 0.00 | |||
| 16 | E3 | 894 | 845 | 0.00 | |||
| 16 | E3 | 894 | 845 | 0.00 | |||
| 17 | E3 | 550 | 520 | 0.00 | |||
| 17 | E3 | 550 | 520 | 0.00 | |||
| 18 | E3 | 401 | 380 | 0.00 | |||
| 18 | E3 | 401 | 380 | 0.00 | |||
| 19 | E3 | 245 | 232 | 0.00 | |||
| 19 | E3 | 245 | 232 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04289 | 0.02197 | 0.02197 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.145 |
| S2 | 0.000 | 0.000 | -1.145 |
| F3 | 0.000 | 1.608 | 1.152 |
| F4 | -1.608 | 0.000 | 1.152 |
| F5 | 0.000 | -1.608 | 1.152 |
| F6 | 1.608 | 0.000 | 1.152 |
| F7 | 0.000 | 0.000 | 2.741 |
| F8 | 1.137 | 1.137 | -1.152 |
| F9 | 1.137 | -1.137 | -1.152 |
| F10 | -1.137 | -1.137 | -1.152 |
| F11 | -1.137 | 1.137 | -1.152 |
| F12 | 0.000 | 0.000 | -2.741 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2903 | 1.6080 | 1.6080 | 1.6080 | 1.6080 | 1.5957 | 2.8037 | 2.8037 | 2.8037 | 2.8037 | 3.8860 | S2 | 2.2903 | 2.8037 | 2.8037 | 2.8037 | 2.8037 | 3.8860 | 1.6080 | 1.6080 | 1.6080 | 1.6080 | 1.5957 | F3 | 1.6080 | 2.8037 | 2.2741 | 3.2161 | 2.2741 | 2.2609 | 2.6114 | 3.7594 | 3.7594 | 2.6114 | 4.2115 | F4 | 1.6080 | 2.8037 | 2.2741 | 2.2741 | 3.2161 | 2.2609 | 3.7594 | 3.7594 | 2.6114 | 2.6114 | 4.2115 | F5 | 1.6080 | 2.8037 | 3.2161 | 2.2741 | 2.2741 | 2.2609 | 3.7594 | 2.6114 | 2.6114 | 3.7594 | 4.2115 | F6 | 1.6080 | 2.8037 | 2.2741 | 3.2161 | 2.2741 | 2.2609 | 2.6114 | 2.6114 | 3.7594 | 3.7594 | 4.2115 | F7 | 1.5957 | 3.8860 | 2.2609 | 2.2609 | 2.2609 | 2.2609 | 4.2115 | 4.2115 | 4.2115 | 4.2115 | 5.4817 | F8 | 2.8037 | 1.6080 | 2.6114 | 3.7594 | 3.7594 | 2.6114 | 4.2115 | 2.2741 | 3.2161 | 2.2741 | 2.2609 | F9 | 2.8037 | 1.6080 | 3.7594 | 3.7594 | 2.6114 | 2.6114 | 4.2115 | 2.2741 | 2.2741 | 3.2161 | 2.2609 | F10 | 2.8037 | 1.6080 | 3.7594 | 2.6114 | 2.6114 | 3.7594 | 4.2115 | 3.2161 | 2.2741 | 2.2741 | 2.2609 | F11 | 2.8037 | 1.6080 | 2.6114 | 2.6114 | 3.7594 | 3.7594 | 4.2115 | 2.2741 | 3.2161 | 2.2741 | 2.2609 | F12 | 3.8860 | 1.5957 | 4.2115 | 4.2115 | 4.2115 | 4.2115 | 5.4817 | 2.2609 | 2.2609 | 2.2609 | 2.2609 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.229 | S1 | S2 | F9 | 90.229 | |
| S1 | S2 | F10 | 90.229 | S1 | S2 | F11 | 90.229 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.229 | |
| S2 | S1 | F4 | 90.229 | S2 | S1 | F5 | 90.229 | |
| S2 | S1 | F6 | 90.229 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.541 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.771 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.541 | |
| F4 | S1 | F7 | 89.771 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.771 | F6 | S1 | F7 | 89.771 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.541 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.771 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.541 | |
| F9 | S2 | F12 | 89.771 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.771 | F11 | S2 | F12 | 89.771 |