| |
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 | C*V | 2Π |
| hartrees | |
|---|---|
| Energy at 0K | -629.835605 |
| Energy at 298.15K | |
| HF Energy | -629.623327 |
| Nuclear repulsion energy | 53.393393 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 629 | 629 |
| B |
|---|
| 0.26478 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | -1.076 |
| P2 | 0.000 | 0.000 | 1.005 |
| Si1 | P2 | |
|---|---|---|
| Si1 | 2.0812 | P2 | 2.0812 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Si | 0.186 | |||
| 2 | P | -0.186 |
| 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> | 48.376 |
|---|---|
| (<r2>)1/2 | 6.955 |