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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -90.406863 |
| Energy at 298.15K | -90.406624 |
| HF Energy | -90.135231 |
| Nuclear repulsion energy | 17.472932 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 4063 | 4063 | 0.00 | |||
| 2 | A' | 1269 | 1269 | 0.00 | |||
| 3 | A' | 304 | 304 | 0.00 |
| A | B | C |
|---|---|---|
| 63.19792 | 1.30157 | 1.27531 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.043 | -0.373 | 0.000 |
| Be2 | 0.043 | 1.030 | 0.000 |
| H3 | -0.517 | -1.139 | 0.000 |
| O1 | Be2 | H3 | |
|---|---|---|---|
| O1 | 1.4030 | 0.9495 | Be2 | 1.4030 | 2.2406 | H3 | 0.9495 | 2.2406 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Be2 | O1 | H3 | 143.813 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | O | -0.346 | |||
| 2 | Be | 0.148 | |||
| 3 | H | 0.198 |
| 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> | 14.313 |
|---|---|
| (<r2>)1/2 | 3.783 |