| |
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 | -90.347353 |
| Energy at 298.15K | -90.347186 |
| HF Energy | -90.113207 |
| Nuclear repulsion energy | 17.189208 |
| 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' | 4018 | 4018 | 117.54 | |||
| 2 | A' | 1195 | 1195 | 122.20 | |||
| 3 | A' | 373 | 373 | 171.01 |
| A | B | C |
|---|---|---|
| 44.53469 | 1.26584 | 1.23085 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.051 | -0.389 | 0.000 |
| Be2 | 0.051 | 1.046 | 0.000 |
| H3 | -0.611 | -1.076 | 0.000 |
| O1 | Be2 | H3 | |
|---|---|---|---|
| O1 | 1.4347 | 0.9547 | Be2 | 1.4347 | 2.2233 | H3 | 0.9547 | 2.2233 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Be2 | O1 | H3 | 136.082 |