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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2106.653118 |
| Energy at 298.15K | -2106.659438 |
| HF Energy | -2106.481395 |
| Nuclear repulsion energy | 118.736426 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3087 | 2875 | 9.22 | |||
| 2 | A1 | 2048 | 1908 | 68.26 | |||
| 3 | A1 | 1416 | 1320 | 10.45 | |||
| 4 | A1 | 873 | 813 | 233.66 | |||
| 5 | A1 | 631 | 588 | 14.23 | |||
| 6 | A2 | 168 | 156 | 0.00 | |||
| 7 | E | 3158 | 2942 | 11.00 | |||
| 7 | E | 3158 | 2942 | 11.00 | |||
| 8 | E | 2033 | 1894 | 175.05 | |||
| 8 | E | 2033 | 1894 | 175.05 | |||
| 9 | E | 1555 | 1449 | 5.49 | |||
| 9 | E | 1555 | 1449 | 5.49 | |||
| 10 | E | 930 | 866 | 46.48 | |||
| 10 | E | 930 | 866 | 46.48 | |||
| 11 | E | 899 | 838 | 86.26 | |||
| 11 | E | 899 | 838 | 86.26 | |||
| 12 | E | 493 | 459 | 18.83 | |||
| 12 | E | 493 | 459 | 18.83 |
| A | B | C |
|---|---|---|
| 1.75028 | 0.28083 | 0.28083 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.394 |
| C2 | 0.000 | 0.000 | -1.580 |
| H3 | 0.000 | 1.463 | 0.931 |
| H4 | -1.267 | -0.731 | 0.931 |
| H5 | 1.267 | -0.731 | 0.931 |
| H6 | 0.000 | -1.023 | -1.970 |
| H7 | -0.886 | 0.511 | -1.970 |
| H8 | 0.886 | 0.511 | -1.970 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9732 | 1.5581 | 1.5581 | 1.5581 | 2.5752 | 2.5752 | 2.5752 | C2 | 1.9732 | 2.9055 | 2.9055 | 2.9055 | 1.0948 | 1.0948 | 1.0948 | H3 | 1.5581 | 2.9055 | 2.5332 | 2.5332 | 3.8199 | 3.1785 | 3.1785 | H4 | 1.5581 | 2.9055 | 2.5332 | 2.5332 | 3.1785 | 3.1785 | 3.8199 | H5 | 1.5581 | 2.9055 | 2.5332 | 2.5332 | 3.1785 | 3.8199 | 3.1785 | H6 | 2.5752 | 1.0948 | 3.8199 | 3.1785 | 3.1785 | 1.7718 | 1.7718 | H7 | 2.5752 | 1.0948 | 3.1785 | 3.1785 | 3.8199 | 1.7718 | 1.7718 | H8 | 2.5752 | 1.0948 | 3.1785 | 3.8199 | 3.1785 | 1.7718 | 1.7718 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.872 | Ge1 | C2 | H7 | 110.872 | |
| Ge1 | C2 | H8 | 110.872 | C2 | Ge1 | H3 | 110.173 | |
| C2 | Ge1 | H4 | 110.173 | C2 | Ge1 | H5 | 110.173 | |
| H3 | Ge1 | H4 | 108.760 | H3 | Ge1 | H5 | 108.760 | |
| H4 | Ge1 | H5 | 108.760 | H6 | C2 | H7 | 108.035 | |
| H6 | C2 | H8 | 108.035 | H7 | C2 | H8 | 108.035 |