| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -364.919002 |
| Energy at 298.15K | |
| HF Energy | -364.536662 |
| Nuclear repulsion energy | 63.193076 |
| A | B | C |
|---|---|---|
| 1.71729 | 0.43792 | 0.34894 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.797 |
| C2 | 0.000 | 0.640 | -0.930 |
| C3 | 0.000 | -0.640 | -0.930 |
| Si1 | C2 | C3 | |
|---|---|---|---|
| Si1 | 1.8409 | 1.8409 | C2 | 1.8409 | 1.2791 | C3 | 1.8409 | 1.2791 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | Si1 | C3 | 40.658 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Si | 0.569 | |||
| 2 | C | -0.284 | |||
| 3 | C | -0.284 |
| 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> | 40.094 |
|---|---|
| (<r2>)1/2 | 6.332 |