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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 | -2116.979120 |
| Energy at 298.15K | -2116.985434 |
| HF Energy | -2116.687699 |
| Nuclear repulsion energy | 119.790763 |
| 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 | 3101 | 2948 | 6.59 | |||
| 2 | A1 | 2204 | 2094 | 63.95 | |||
| 3 | A1 | 1278 | 1215 | 2.64 | |||
| 4 | A1 | 874 | 831 | 176.36 | |||
| 5 | A1 | 617 | 587 | 21.53 | |||
| 6 | A2 | 183 | 174 | 0.00 | |||
| 7 | E | 3212 | 3053 | 4.76 | |||
| 7 | E | 3212 | 3053 | 4.76 | |||
| 8 | E | 2200 | 2090 | 148.61 | |||
| 8 | E | 2200 | 2090 | 148.61 | |||
| 9 | E | 1466 | 1393 | 2.33 | |||
| 9 | E | 1466 | 1393 | 2.33 | |||
| 10 | E | 929 | 883 | 19.53 | |||
| 10 | E | 929 | 883 | 19.53 | |||
| 11 | E | 859 | 817 | 77.24 | |||
| 11 | E | 859 | 817 | 77.24 | |||
| 12 | E | 495 | 471 | 13.67 | |||
| 12 | E | 495 | 471 | 13.67 |
| A | B | C |
|---|---|---|
| 1.77815 | 0.28567 | 0.28567 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.390 |
| C2 | 0.000 | 0.000 | -1.567 |
| H3 | 0.000 | 1.439 | 0.924 |
| H4 | -1.246 | -0.720 | 0.924 |
| H5 | 1.246 | -0.720 | 0.924 |
| H6 | 0.000 | -1.031 | -1.951 |
| H7 | -0.893 | 0.516 | -1.951 |
| H8 | 0.893 | 0.516 | -1.951 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9568 | 1.5351 | 1.5351 | 1.5351 | 2.5583 | 2.5583 | 2.5583 | C2 | 1.9568 | 2.8765 | 2.8765 | 2.8765 | 1.1007 | 1.1007 | 1.1007 | H3 | 1.5351 | 2.8765 | 2.4930 | 2.4930 | 3.7907 | 3.1489 | 3.1489 | H4 | 1.5351 | 2.8765 | 2.4930 | 2.4930 | 3.1489 | 3.1489 | 3.7907 | H5 | 1.5351 | 2.8765 | 2.4930 | 2.4930 | 3.1489 | 3.7907 | 3.1489 | H6 | 2.5583 | 1.1007 | 3.7907 | 3.1489 | 3.1489 | 1.7866 | 1.7866 | H7 | 2.5583 | 1.1007 | 3.1489 | 3.1489 | 3.7907 | 1.7866 | 1.7866 | H8 | 2.5583 | 1.1007 | 3.1489 | 3.7907 | 3.1489 | 1.7866 | 1.7866 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.435 | Ge1 | C2 | H7 | 110.435 | |
| Ge1 | C2 | H8 | 110.435 | C2 | Ge1 | H3 | 110.346 | |
| C2 | Ge1 | H4 | 110.346 | C2 | Ge1 | H5 | 110.346 | |
| H3 | Ge1 | H4 | 108.582 | H3 | Ge1 | H5 | 108.582 | |
| H4 | Ge1 | H5 | 108.582 | H6 | C2 | H7 | 108.490 | |
| H6 | C2 | H8 | 108.490 | H7 | C2 | H8 | 108.491 |