| |
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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | -0.202985 |
| Nuclear repulsion energy | 49.755932 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.212 | 1.016 | 0.000 |
| F2 | 0.039 | -1.876 | 0.000 |
| H3 | -0.920 | -1.792 | 0.000 |
| F4 | 0.039 | 1.962 | 0.000 |
| H1 | F2 | H3 | F4 | |
|---|---|---|---|---|
| H1 | 2.8968 | 3.0268 | 0.9622 | F2 | 2.8968 | 0.9631 | 3.8383 | H3 | 3.0268 | 0.9631 | 3.8745 | F4 | 0.9622 | 3.8383 | 3.8745 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | F2 | H3 | 88.383 | H1 | F4 | H3 | 24.668 | |
| F2 | H1 | F4 | 166.253 | F2 | H3 | F4 | 80.696 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | H | 0.273 | |||
| 2 | F | -0.273 | |||
| 3 | H | 0.273 | |||
| 4 | F | -0.273 |
| 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> | 0.000 |
|---|---|
| (<r2>)1/2 | 0.000 |