| |
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 | -1018.186709 |
| Energy at 298.15K | |
| HF Energy | -1018.186709 |
| Nuclear repulsion energy | 842.728623 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.388 |
| S2 | 0.000 | 0.000 | -1.388 |
| F3 | 0.000 | 1.784 | 1.360 |
| F4 | -1.784 | 0.000 | 1.360 |
| F5 | 0.000 | -1.784 | 1.360 |
| F6 | 1.784 | 0.000 | 1.360 |
| F7 | 0.000 | 0.000 | 3.111 |
| F8 | 1.262 | 1.262 | -1.360 |
| F9 | 1.262 | -1.262 | -1.360 |
| F10 | -1.262 | -1.262 | -1.360 |
| F11 | -1.262 | 1.262 | -1.360 |
| F12 | 0.000 | 0.000 | -3.111 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.7759 | 1.7847 | 1.7847 | 1.7847 | 1.7847 | 1.7227 | 3.2763 | 3.2763 | 3.2763 | 3.2763 | 4.4986 | S2 | 2.7759 | 3.2763 | 3.2763 | 3.2763 | 3.2763 | 4.4986 | 1.7847 | 1.7847 | 1.7847 | 1.7847 | 1.7227 | F3 | 1.7847 | 3.2763 | 2.5236 | 3.5690 | 2.5236 | 2.5001 | 3.0431 | 4.2740 | 4.2740 | 3.0431 | 4.8134 | F4 | 1.7847 | 3.2763 | 2.5236 | 2.5236 | 3.5690 | 2.5001 | 4.2740 | 4.2740 | 3.0431 | 3.0431 | 4.8134 | F5 | 1.7847 | 3.2763 | 3.5690 | 2.5236 | 2.5236 | 2.5001 | 4.2740 | 3.0431 | 3.0431 | 4.2740 | 4.8134 | F6 | 1.7847 | 3.2763 | 2.5236 | 3.5690 | 2.5236 | 2.5001 | 3.0431 | 3.0431 | 4.2740 | 4.2740 | 4.8134 | F7 | 1.7227 | 4.4986 | 2.5001 | 2.5001 | 2.5001 | 2.5001 | 4.8134 | 4.8134 | 4.8134 | 4.8134 | 6.2214 | F8 | 3.2763 | 1.7847 | 3.0431 | 4.2740 | 4.2740 | 3.0431 | 4.8134 | 2.5236 | 3.5690 | 2.5236 | 2.5001 | F9 | 3.2763 | 1.7847 | 4.2740 | 4.2740 | 3.0431 | 3.0431 | 4.8134 | 2.5236 | 2.5236 | 3.5690 | 2.5001 | F10 | 3.2763 | 1.7847 | 4.2740 | 3.0431 | 3.0431 | 4.2740 | 4.8134 | 3.5690 | 2.5236 | 2.5236 | 2.5001 | F11 | 3.2763 | 1.7847 | 3.0431 | 3.0431 | 4.2740 | 4.2740 | 4.8134 | 2.5236 | 3.5690 | 2.5236 | 2.5001 | F12 | 4.4986 | 1.7227 | 4.8134 | 4.8134 | 4.8134 | 4.8134 | 6.2214 | 2.5001 | 2.5001 | 2.5001 | 2.5001 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.093 | S1 | S2 | F9 | 89.093 | |
| S1 | S2 | F10 | 89.093 | S1 | S2 | F11 | 89.093 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.093 | |
| S2 | S1 | F4 | 89.093 | S2 | S1 | F5 | 89.093 | |
| S2 | S1 | F6 | 89.093 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.986 | F3 | S1 | F5 | 178.186 | |
| F3 | S1 | F6 | 89.986 | F3 | S1 | F7 | 90.907 | |
| F4 | S1 | F5 | 89.986 | F4 | S1 | F6 | 178.186 | |
| F4 | S1 | F7 | 90.907 | F5 | S1 | F6 | 89.986 | |
| F5 | S1 | F7 | 90.907 | F6 | S1 | F7 | 90.907 | |
| F8 | S2 | F9 | 89.986 | F8 | S2 | F10 | 178.186 | |
| F8 | S2 | F11 | 89.986 | F8 | S2 | F12 | 90.907 | |
| F9 | S2 | F10 | 89.986 | F9 | S2 | F11 | 178.186 | |
| F9 | S2 | F12 | 90.907 | F10 | S2 | F11 | 89.986 | |
| F10 | S2 | F12 | 90.907 | F11 | S2 | F12 | 90.907 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 1.455 | |||
| 2 | S | 1.455 | |||
| 3 | F | -0.297 | |||
| 4 | F | -0.297 | |||
| 5 | F | -0.297 | |||
| 6 | F | -0.297 | |||
| 7 | F | -0.267 | |||
| 8 | F | -0.297 | |||
| 9 | F | -0.297 | |||
| 10 | F | -0.297 | |||
| 11 | F | -0.297 | |||
| 12 | F | -0.267 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 0.000 | 0.000 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
|
|
|
||||||||||||||||||||||||||||||||||||||||||||||||||||
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 611.032 |
|---|---|
| (<r2>)1/2 | 24.719 |