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 |
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hartrees | |
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Energy at 0K | |
Energy at 298.15K | 0.107627 |
HF Energy | 0.107627 |
Nuclear repulsion energy | 3.535904 |
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 | 2144 | 2089 | 170.51 | 353.85 | 0.41 | 0.58 |
B |
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6.24821 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.052 |
H2 | 0.000 | 0.000 | -1.597 |
Ga1 | H2 | |
---|---|---|
Ga1 | 1.6481 | H2 | 1.6481 |