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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 | -2106.858519 |
| Energy at 298.15K | -2106.864806 |
| HF Energy | -2106.650188 |
| Nuclear repulsion energy | 118.420782 |
| 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 | 3086 | 2872 | 7.99 | |||
| 2 | A1 | 2139 | 1991 | 57.99 | |||
| 3 | A1 | 1391 | 1294 | 3.94 | |||
| 4 | A1 | 857 | 797 | 143.84 | |||
| 5 | A1 | 615 | 572 | 12.03 | |||
| 6 | A2 | 157 | 146 | 0.00 | |||
| 7 | E | 3166 | 2946 | 8.86 | |||
| 7 | E | 3166 | 2946 | 8.86 | |||
| 8 | E | 2141 | 1992 | 135.14 | |||
| 8 | E | 2141 | 1992 | 135.14 | |||
| 9 | E | 1571 | 1462 | 3.08 | |||
| 9 | E | 1571 | 1462 | 3.08 | |||
| 10 | E | 929 | 865 | 2.12 | |||
| 10 | E | 929 | 865 | 2.12 | |||
| 11 | E | 894 | 832 | 84.13 | |||
| 11 | E | 894 | 832 | 84.13 | |||
| 12 | E | 498 | 464 | 12.38 | |||
| 12 | E | 498 | 464 | 12.38 |
| A | B | C |
|---|---|---|
| 1.74704 | 0.27882 | 0.27882 |
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 | -1.590 |
| H3 | 0.000 | 1.460 | 0.941 |
| H4 | -1.265 | -0.730 | 0.941 |
| H5 | 1.265 | -0.730 | 0.941 |
| H6 | 0.000 | -1.029 | -1.963 |
| H7 | -0.891 | 0.514 | -1.963 |
| H8 | 0.891 | 0.514 | -1.963 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9844 | 1.5594 | 1.5594 | 1.5594 | 2.5721 | 2.5721 | 2.5721 | C2 | 1.9844 | 2.9225 | 2.9225 | 2.9225 | 1.0945 | 1.0945 | 1.0945 | H3 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.8251 | 3.1818 | 3.1818 | H4 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.1818 | 3.1818 | 3.8251 | H5 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.1818 | 3.8251 | 3.1818 | H6 | 2.5721 | 1.0945 | 3.8251 | 3.1818 | 3.1818 | 1.7822 | 1.7822 | H7 | 2.5721 | 1.0945 | 3.1818 | 3.1818 | 3.8251 | 1.7822 | 1.7822 | H8 | 2.5721 | 1.0945 | 3.1818 | 3.8251 | 3.1818 | 1.7822 | 1.7822 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.918 | Ge1 | C2 | H7 | 109.918 | |
| Ge1 | C2 | H8 | 109.918 | C2 | Ge1 | H3 | 110.534 | |
| C2 | Ge1 | H4 | 110.534 | C2 | Ge1 | H5 | 110.534 | |
| H3 | Ge1 | H4 | 108.387 | H3 | Ge1 | H5 | 108.387 | |
| H4 | Ge1 | H5 | 108.387 | H6 | C2 | H7 | 109.021 | |
| H6 | C2 | H8 | 109.021 | H7 | C2 | H8 | 109.021 |