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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -1924.977487 |
| Energy at 298.15K | |
| HF Energy | -1924.949218 |
| Nuclear repulsion energy | 9.761610 |
| 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 | 1583 | 1522 | 872.07 | 310.09 | 0.51 | 0.67 |
| B |
|---|
| 6.00942 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 0.000 | 0.000 | 0.053 |
| H2 | 0.000 | 0.000 | -1.628 |
| Ga1 | H2 | |
|---|---|---|
| Ga1 | 1.6805 | H2 | 1.6805 |