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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 | -2114.919343 |
| Energy at 298.15K | -2114.925654 |
| HF Energy | -2114.631858 |
| Nuclear repulsion energy | 120.606285 |
| 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 | 3117 | 2937 | 12.56 | |||
| 2 | A1 | 2274 | 2142 | 69.64 | |||
| 3 | A1 | 1339 | 1261 | 4.36 | |||
| 4 | A1 | 861 | 811 | 159.82 | |||
| 5 | A1 | 637 | 601 | 19.05 | |||
| 6 | A2 | 176 | 166 | 0.00 | |||
| 7 | E | 3216 | 3031 | 10.38 | |||
| 7 | E | 3216 | 3031 | 10.38 | |||
| 8 | E | 2273 | 2142 | 149.34 | |||
| 8 | E | 2273 | 2142 | 149.34 | |||
| 9 | E | 1516 | 1429 | 2.82 | |||
| 9 | E | 1516 | 1429 | 2.82 | |||
| 10 | E | 918 | 865 | 3.64 | |||
| 10 | E | 918 | 865 | 3.64 | |||
| 11 | E | 866 | 816 | 76.30 | |||
| 11 | E | 866 | 816 | 76.30 | |||
| 12 | E | 498 | 470 | 17.85 | |||
| 12 | E | 498 | 470 | 17.85 |
| A | B | C |
|---|---|---|
| 1.79350 | 0.29083 | 0.29083 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.385 |
| C2 | 0.000 | 0.000 | -1.552 |
| H3 | 0.000 | 1.437 | 0.928 |
| H4 | -1.245 | -0.719 | 0.928 |
| H5 | 1.245 | -0.719 | 0.928 |
| H6 | 0.000 | -1.022 | -1.931 |
| H7 | -0.885 | 0.511 | -1.931 |
| H8 | 0.885 | 0.511 | -1.931 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9376 | 1.5362 | 1.5362 | 1.5362 | 2.5318 | 2.5318 | 2.5318 | C2 | 1.9376 | 2.8666 | 2.8666 | 2.8666 | 1.0896 | 1.0896 | 1.0896 | H3 | 1.5362 | 2.8666 | 2.4891 | 2.4891 | 3.7711 | 3.1332 | 3.1332 | H4 | 1.5362 | 2.8666 | 2.4891 | 2.4891 | 3.1332 | 3.1332 | 3.7711 | H5 | 1.5362 | 2.8666 | 2.4891 | 2.4891 | 3.1332 | 3.7711 | 3.1332 | H6 | 2.5318 | 1.0896 | 3.7711 | 3.1332 | 3.1332 | 1.7693 | 1.7693 | H7 | 2.5318 | 1.0896 | 3.1332 | 3.1332 | 3.7711 | 1.7693 | 1.7693 | H8 | 2.5318 | 1.0896 | 3.1332 | 3.7711 | 3.1332 | 1.7693 | 1.7693 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.356 | Ge1 | C2 | H7 | 110.356 | |
| Ge1 | C2 | H8 | 110.356 | C2 | Ge1 | H3 | 110.690 | |
| C2 | Ge1 | H4 | 110.690 | C2 | Ge1 | H5 | 110.690 | |
| H3 | Ge1 | H4 | 108.225 | H3 | Ge1 | H5 | 108.225 | |
| H4 | Ge1 | H5 | 108.225 | H6 | C2 | H7 | 108.572 | |
| H6 | C2 | H8 | 108.572 | H7 | C2 | H8 | 108.572 |