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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 | -90.450115 |
| Energy at 298.15K | -90.449774 |
| HF Energy | -90.138929 |
| Nuclear repulsion energy | 17.688531 |
| 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' | 4167 | 4167 | 170.77 | |||
| 2 | A' | 1334 | 1334 | 149.23 | |||
| 3 | A' | 225 | 225 | 172.26 |
| A | B | C |
|---|---|---|
| 97.73197 | 1.32322 | 1.30554 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.035 | -0.362 | 0.000 |
| Be2 | 0.035 | 1.021 | 0.000 |
| H3 | -0.419 | -1.186 | 0.000 |
| O1 | Be2 | H3 | |
|---|---|---|---|
| O1 | 1.3826 | 0.9404 | Be2 | 1.3826 | 2.2526 | H3 | 0.9404 | 2.2526 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Be2 | O1 | H3 | 151.156 |