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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2115.165695 |
| Energy at 298.15K | -2115.172004 |
| Nuclear repulsion energy |
| 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 | 3096 | 2928 | 3.63 | |||
| 2 | A1 | 2223 | 2101 | 64.64 | |||
| 3 | A1 | 1309 | 1238 | 3.08 | |||
| 4 | A1 | 864 | 817 | 158.68 | |||
| 5 | A1 | 650 | 614 | 21.11 | |||
| 6 | A2 | 177 | 168 | 0.00 | |||
| 7 | E | 3184 | 3010 | 6.10 | |||
| 7 | E | 3184 | 3010 | 6.10 | |||
| 8 | E | 2213 | 2092 | 144.95 | |||
| 8 | E | 2213 | 2092 | 144.95 | |||
| 9 | E | 1504 | 1422 | 1.42 | |||
| 9 | E | 1504 | 1422 | 1.42 | |||
| 10 | E | 918 | 868 | 11.96 | |||
| 10 | E | 918 | 868 | 11.96 | |||
| 11 | E | 863 | 816 | 80.33 | |||
| 11 | E | 863 | 816 | 80.33 | |||
| 12 | E | 492 | 465 | 13.42 | |||
| 12 | E | 492 | 465 | 13.42 |
| A | B | C |
|---|---|---|
| 1.79925 | 0.28692 | 0.28692 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.389 |
| C2 | 0.000 | 0.000 | -1.563 |
| H3 | 0.000 | 1.433 | 0.928 |
| H4 | -1.241 | -0.716 | 0.928 |
| H5 | 1.241 | -0.716 | 0.928 |
| H6 | 0.000 | -1.021 | -1.950 |
| H7 | -0.884 | 0.510 | -1.950 |
| H8 | 0.884 | 0.510 | -1.950 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9524 | 1.5307 | 1.5307 | 1.5307 | 2.5522 | 2.5522 | 2.5522 | C2 | 1.9524 | 2.8737 | 2.8737 | 2.8737 | 1.0915 | 1.0915 | 1.0915 | H3 | 1.5307 | 2.8737 | 2.4818 | 2.4818 | 3.7818 | 3.1487 | 3.1487 | H4 | 1.5307 | 2.8737 | 2.4818 | 2.4818 | 3.1487 | 3.1487 | 3.7818 | H5 | 1.5307 | 2.8737 | 2.4818 | 2.4818 | 3.1487 | 3.7818 | 3.1487 | H6 | 2.5522 | 1.0915 | 3.7818 | 3.1487 | 3.1487 | 1.7678 | 1.7678 | H7 | 2.5522 | 1.0915 | 3.1487 | 3.1487 | 3.7818 | 1.7678 | 1.7678 | H8 | 2.5522 | 1.0915 | 3.1487 | 3.7818 | 3.1487 | 1.7678 | 1.7678 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.761 | Ge1 | C2 | H7 | 110.761 | |
| Ge1 | C2 | H8 | 110.761 | C2 | Ge1 | H3 | 110.600 | |
| C2 | Ge1 | H4 | 110.600 | C2 | Ge1 | H5 | 110.600 | |
| H3 | Ge1 | H4 | 108.319 | H3 | Ge1 | H5 | 108.319 | |
| H4 | Ge1 | H5 | 108.319 | H6 | C2 | H7 | 108.152 | |
| H6 | C2 | H8 | 108.152 | H7 | C2 | H8 | 108.152 |