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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 | -2114.612200 |
| Energy at 298.15K | -2114.618548 |
| HF Energy | -2114.444880 |
| Nuclear repulsion energy | 119.426094 |
| 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 | 3084 | 2930 | 10.35 | |||
| 2 | A1 | 2184 | 2075 | 76.61 | |||
| 3 | A1 | 1389 | 1320 | 9.98 | |||
| 4 | A1 | 866 | 823 | 225.45 | |||
| 5 | A1 | 615 | 584 | 14.08 | |||
| 6 | A2 | 204 | 194 | 0.00 | |||
| 7 | E | 3191 | 3032 | 11.06 | |||
| 7 | E | 3191 | 3032 | 11.06 | |||
| 8 | E | 2169 | 2061 | 191.88 | |||
| 8 | E | 2169 | 2061 | 191.88 | |||
| 9 | E | 1547 | 1470 | 3.96 | |||
| 9 | E | 1547 | 1470 | 3.96 | |||
| 10 | E | 941 | 894 | 0.31 | |||
| 10 | E | 941 | 894 | 0.31 | |||
| 11 | E | 903 | 858 | 122.77 | |||
| 11 | E | 903 | 858 | 122.77 | |||
| 12 | E | 484 | 459 | 21.45 | |||
| 12 | E | 484 | 459 | 21.45 |
| A | B | C |
|---|---|---|
| 1.75646 | 0.28444 | 0.28444 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.391 |
| C2 | 0.000 | 0.000 | -1.573 |
| H3 | 0.000 | 1.453 | 0.919 |
| H4 | -1.258 | -0.727 | 0.919 |
| H5 | 1.258 | -0.727 | 0.919 |
| H6 | 0.000 | -1.031 | -1.944 |
| H7 | -0.893 | 0.516 | -1.944 |
| H8 | 0.893 | 0.516 | -1.944 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9643 | 1.5460 | 1.5460 | 1.5460 | 2.5530 | 2.5530 | 2.5530 | C2 | 1.9643 | 2.8850 | 2.8850 | 2.8850 | 1.0959 | 1.0959 | 1.0959 | H3 | 1.5460 | 2.8850 | 2.5167 | 2.5167 | 3.7909 | 3.1427 | 3.1427 | H4 | 1.5460 | 2.8850 | 2.5167 | 2.5167 | 3.1427 | 3.1427 | 3.7909 | H5 | 1.5460 | 2.8850 | 2.5167 | 2.5167 | 3.1427 | 3.7909 | 3.1427 | H6 | 2.5530 | 1.0959 | 3.7909 | 3.1427 | 3.1427 | 1.7859 | 1.7859 | H7 | 2.5530 | 1.0959 | 3.1427 | 3.1427 | 3.7909 | 1.7859 | 1.7859 | H8 | 2.5530 | 1.0959 | 3.1427 | 3.7909 | 3.1427 | 1.7859 | 1.7859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.802 | Ge1 | C2 | H7 | 109.802 | |
| Ge1 | C2 | H8 | 109.802 | C2 | Ge1 | H3 | 109.973 | |
| C2 | Ge1 | H4 | 109.973 | C2 | Ge1 | H5 | 109.973 | |
| H3 | Ge1 | H4 | 108.964 | H3 | Ge1 | H5 | 108.964 | |
| H4 | Ge1 | H5 | 108.964 | H6 | C2 | H7 | 109.139 | |
| H6 | C2 | H8 | 109.139 | H7 | C2 | H8 | 109.139 |