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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 | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -2225.477213 |
| Energy at 298.15K | -2225.477642 |
| HF Energy | -2224.974792 |
| Nuclear repulsion energy | 175.044767 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 846 | 812 | 0.00 | |||
| 2 | Σu | 1019 | 978 | 20.19 | |||
| 3 | Πu | 193 | 185 | 31.60 | |||
| 3 | Πu | 193 | 185 | 31.60 |
| B |
|---|
| 0.19484 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 0.000 | 1.645 |
| O3 | 0.000 | 0.000 | -1.645 |
| Ge1 | O2 | O3 | |
|---|---|---|---|
| Ge1 | 1.6446 | 1.6446 | O2 | 1.6446 | 3.2891 | O3 | 1.6446 | 3.2891 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Ge1 | O3 | 180.000 |