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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 | -90.349538 |
| Energy at 298.15K | -90.349291 |
| HF Energy | -90.116556 |
| Nuclear repulsion energy | 17.486231 |
| 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' | 4027 | 3878 | ||||
| 2 | A' | 1285 | 1237 | ||||
| 3 | A' | 298 | 287 |
| A | B | C |
|---|---|---|
| 60.00637 | 1.30691 | 1.27905 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.044 | -0.373 | 0.000 |
| Be2 | 0.044 | 1.028 | 0.000 |
| H3 | -0.531 | -1.130 | 0.000 |
| O1 | Be2 | H3 | |
|---|---|---|---|
| O1 | 1.4011 | 0.9508 | Be2 | 1.4011 | 2.2336 | H3 | 0.9508 | 2.2336 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Be2 | O1 | H3 | 142.792 |
Electronic state