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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 | -1781.368450 |
| Energy at 298.15K | |
| HF Energy | -1780.204809 |
| Nuclear repulsion energy | 1509.220080 |
| 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 | 1112 | 1035 | 0.00 | |||
| 2 | A1 | 818 | 761 | 0.00 | |||
| 3 | A1 | 703 | 655 | 0.00 | |||
| 4 | A1 | 321 | 299 | 0.00 | |||
| 5 | B1 | 133 | 124 | 0.00 | |||
| 6 | B2 | 1000 | 931 | 634.76 | |||
| 7 | B2 | 794 | 739 | 4.62 | |||
| 8 | B2 | 617 | 574 | 314.94 | |||
| 9 | E1 | 1148 | 1068 | 665.46 | |||
| 9 | E1 | 1148 | 1068 | 665.46 | |||
| 10 | E1 | 600 | 559 | 50.44 | |||
| 10 | E1 | 600 | 559 | 50.44 | |||
| 11 | E1 | 451 | 420 | 8.73 | |||
| 11 | E1 | 451 | 420 | 8.73 | |||
| 12 | E1 | 211 | 197 | 1.24 | |||
| 12 | E1 | 211 | 197 | 1.24 | |||
| 13 | E2 | 762 | 709 | 0.00 | |||
| 13 | E2 | 762 | 709 | 0.00 | |||
| 14 | E2 | 530 | 493 | 0.00 | |||
| 14 | E2 | 530 | 493 | 0.00 | |||
| 15 | E2 | 378 | 352 | 0.00 | |||
| 15 | E2 | 378 | 352 | 0.00 | |||
| 16 | E3 | 1073 | 999 | 0.00 | |||
| 16 | E3 | 1073 | 999 | 0.00 | |||
| 17 | E3 | 605 | 563 | 0.00 | |||
| 17 | E3 | 605 | 563 | 0.00 | |||
| 18 | E3 | 450 | 419 | 0.00 | |||
| 18 | E3 | 450 | 419 | 0.00 | |||
| 19 | E3 | 289 | 269 | 0.00 | |||
| 19 | E3 | 289 | 269 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04491 | 0.02401 | 0.02401 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.070 |
| S2 | 0.000 | 0.000 | -1.070 |
| F3 | 0.000 | 1.572 | 1.081 |
| F4 | -1.572 | 0.000 | 1.081 |
| F5 | 0.000 | -1.572 | 1.081 |
| F6 | 1.572 | 0.000 | 1.081 |
| F7 | 0.000 | 0.000 | 2.633 |
| F8 | 1.111 | 1.111 | -1.081 |
| F9 | 1.111 | -1.111 | -1.081 |
| F10 | -1.111 | -1.111 | -1.081 |
| F11 | -1.111 | 1.111 | -1.081 |
| F12 | 0.000 | 0.000 | -2.633 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.1399 | 1.5716 | 1.5716 | 1.5716 | 1.5716 | 1.5631 | 2.6642 | 2.6642 | 2.6642 | 2.6642 | 3.7030 | S2 | 2.1399 | 2.6642 | 2.6642 | 2.6642 | 2.6642 | 3.7030 | 1.5716 | 1.5716 | 1.5716 | 1.5716 | 1.5631 | F3 | 1.5716 | 2.6642 | 2.2225 | 3.1430 | 2.2225 | 2.2084 | 2.4748 | 3.6208 | 3.6208 | 2.4748 | 4.0332 | F4 | 1.5716 | 2.6642 | 2.2225 | 2.2225 | 3.1430 | 2.2084 | 3.6208 | 3.6208 | 2.4748 | 2.4748 | 4.0332 | F5 | 1.5716 | 2.6642 | 3.1430 | 2.2225 | 2.2225 | 2.2084 | 3.6208 | 2.4748 | 2.4748 | 3.6208 | 4.0332 | F6 | 1.5716 | 2.6642 | 2.2225 | 3.1430 | 2.2225 | 2.2084 | 2.4748 | 2.4748 | 3.6208 | 3.6208 | 4.0332 | F7 | 1.5631 | 3.7030 | 2.2084 | 2.2084 | 2.2084 | 2.2084 | 4.0332 | 4.0332 | 4.0332 | 4.0332 | 5.2660 | F8 | 2.6642 | 1.5716 | 2.4748 | 3.6208 | 3.6208 | 2.4748 | 4.0332 | 2.2225 | 3.1430 | 2.2225 | 2.2084 | F9 | 2.6642 | 1.5716 | 3.6208 | 3.6208 | 2.4748 | 2.4748 | 4.0332 | 2.2225 | 2.2225 | 3.1430 | 2.2084 | F10 | 2.6642 | 1.5716 | 3.6208 | 2.4748 | 2.4748 | 3.6208 | 4.0332 | 3.1430 | 2.2225 | 2.2225 | 2.2084 | F11 | 2.6642 | 1.5716 | 2.4748 | 2.4748 | 3.6208 | 3.6208 | 4.0332 | 2.2225 | 3.1430 | 2.2225 | 2.2084 | F12 | 3.7030 | 1.5631 | 4.0332 | 4.0332 | 4.0332 | 4.0332 | 5.2660 | 2.2084 | 2.2084 | 2.2084 | 2.2084 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.419 | S1 | S2 | F9 | 90.419 | |
| S1 | S2 | F10 | 90.419 | S1 | S2 | F11 | 90.419 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.419 | |
| S2 | S1 | F4 | 90.419 | S2 | S1 | F5 | 90.419 | |
| S2 | S1 | F6 | 90.419 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.997 | F3 | S1 | F5 | 179.162 | |
| F3 | S1 | F6 | 89.997 | F3 | S1 | F7 | 89.581 | |
| F4 | S1 | F5 | 89.997 | F4 | S1 | F6 | 179.162 | |
| F4 | S1 | F7 | 89.581 | F5 | S1 | F6 | 89.997 | |
| F5 | S1 | F7 | 89.581 | F6 | S1 | F7 | 89.581 | |
| F8 | S2 | F9 | 89.997 | F8 | S2 | F10 | 179.162 | |
| F8 | S2 | F11 | 89.997 | F8 | S2 | F12 | 89.581 | |
| F9 | S2 | F10 | 89.997 | F9 | S2 | F11 | 179.162 | |
| F9 | S2 | F12 | 89.581 | F10 | S2 | F11 | 89.997 | |
| F10 | S2 | F12 | 89.581 | F11 | S2 | F12 | 89.581 |