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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 | -2106.856197 |
| Energy at 298.15K | -2106.862490 |
| HF Energy | -2106.650221 |
| Nuclear repulsion energy | 118.614962 |
| 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 | 3085 | 2924 | 5.15 | |||
| 2 | A1 | 2155 | 2043 | 56.06 | |||
| 3 | A1 | 1378 | 1306 | 3.41 | |||
| 4 | A1 | 859 | 814 | 141.25 | |||
| 5 | A1 | 615 | 583 | 11.93 | |||
| 6 | A2 | 163 | 154 | 0.00 | |||
| 7 | E | 3173 | 3008 | 6.65 | |||
| 7 | E | 3173 | 3008 | 6.65 | |||
| 8 | E | 2161 | 2049 | 131.92 | |||
| 8 | E | 2161 | 2049 | 131.92 | |||
| 9 | E | 1568 | 1487 | 2.78 | |||
| 9 | E | 1568 | 1487 | 2.78 | |||
| 10 | E | 932 | 883 | 0.04 | |||
| 10 | E | 932 | 883 | 0.04 | |||
| 11 | E | 895 | 848 | 84.67 | |||
| 11 | E | 895 | 848 | 84.67 | |||
| 12 | E | 496 | 470 | 11.33 | |||
| 12 | E | 496 | 470 | 11.33 |
| A | B | C |
|---|---|---|
| 1.75139 | 0.27978 | 0.27978 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.393 |
| C2 | 0.000 | 0.000 | -1.588 |
| H3 | 0.000 | 1.457 | 0.940 |
| H4 | -1.262 | -0.728 | 0.940 |
| H5 | 1.262 | -0.728 | 0.940 |
| H6 | 0.000 | -1.030 | -1.958 |
| H7 | -0.892 | 0.515 | -1.958 |
| H8 | 0.892 | 0.515 | -1.958 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9813 | 1.5561 | 1.5561 | 1.5561 | 2.5674 | 2.5674 | 2.5674 | C2 | 1.9813 | 2.9177 | 2.9177 | 2.9177 | 1.0946 | 1.0946 | 1.0946 | H3 | 1.5561 | 2.9177 | 2.5234 | 2.5234 | 3.8190 | 3.1754 | 3.1754 | H4 | 1.5561 | 2.9177 | 2.5234 | 2.5234 | 3.1754 | 3.1754 | 3.8190 | H5 | 1.5561 | 2.9177 | 2.5234 | 2.5234 | 3.1754 | 3.8190 | 3.1754 | H6 | 2.5674 | 1.0946 | 3.8190 | 3.1754 | 3.1754 | 1.7841 | 1.7841 | H7 | 2.5674 | 1.0946 | 3.1754 | 3.1754 | 3.8190 | 1.7841 | 1.7841 | H8 | 2.5674 | 1.0946 | 3.1754 | 3.8190 | 3.1754 | 1.7841 | 1.7841 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.775 | Ge1 | C2 | H7 | 109.775 | |
| Ge1 | C2 | H8 | 109.775 | C2 | Ge1 | H3 | 110.566 | |
| C2 | Ge1 | H4 | 110.566 | C2 | Ge1 | H5 | 110.566 | |
| H3 | Ge1 | H4 | 108.355 | H3 | Ge1 | H5 | 108.355 | |
| H4 | Ge1 | H5 | 108.355 | H6 | C2 | H7 | 109.165 | |
| H6 | C2 | H8 | 109.165 | H7 | C2 | H8 | 109.165 |