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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 | -2106.876892 |
| Energy at 298.15K | -2106.883134 |
| HF Energy | -2106.649848 |
| Nuclear repulsion energy | 118.076987 |
| 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 | 3037 | 2905 | 8.00 | |||
| 2 | A1 | 2101 | 2010 | 52.73 | |||
| 3 | A1 | 1369 | 1309 | 2.57 | |||
| 4 | A1 | 837 | 800 | 128.46 | |||
| 5 | A1 | 606 | 579 | 10.98 | |||
| 6 | A2 | 156 | 149 | 0.00 | |||
| 7 | E | 3118 | 2982 | 9.06 | |||
| 7 | E | 3118 | 2982 | 9.06 | |||
| 8 | E | 2107 | 2015 | 121.81 | |||
| 8 | E | 2107 | 2015 | 121.81 | |||
| 9 | E | 1550 | 1483 | 2.80 | |||
| 9 | E | 1550 | 1483 | 2.80 | |||
| 10 | E | 915 | 876 | 5.28 | |||
| 10 | E | 915 | 876 | 5.28 | |||
| 11 | E | 877 | 839 | 72.48 | |||
| 11 | E | 877 | 839 | 72.48 | |||
| 12 | E | 489 | 467 | 11.12 | |||
| 12 | E | 489 | 467 | 11.12 |
| A | B | C |
|---|---|---|
| 1.73502 | 0.27736 | 0.27736 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.395 |
| C2 | 0.000 | 0.000 | -1.595 |
| H3 | 0.000 | 1.465 | 0.944 |
| H4 | -1.269 | -0.733 | 0.944 |
| H5 | 1.269 | -0.733 | 0.944 |
| H6 | 0.000 | -1.033 | -1.968 |
| H7 | -0.895 | 0.516 | -1.968 |
| H8 | 0.895 | 0.516 | -1.968 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9895 | 1.5648 | 1.5648 | 1.5648 | 2.5788 | 2.5788 | 2.5788 | C2 | 1.9895 | 2.9314 | 2.9314 | 2.9314 | 1.0983 | 1.0983 | 1.0983 | H3 | 1.5648 | 2.9314 | 2.5377 | 2.5377 | 3.8370 | 3.1910 | 3.1910 | H4 | 1.5648 | 2.9314 | 2.5377 | 2.5377 | 3.1910 | 3.1910 | 3.8370 | H5 | 1.5648 | 2.9314 | 2.5377 | 2.5377 | 3.1910 | 3.8370 | 3.1910 | H6 | 2.5788 | 1.0983 | 3.8370 | 3.1910 | 3.1910 | 1.7891 | 1.7891 | H7 | 2.5788 | 1.0983 | 3.1910 | 3.1910 | 3.8370 | 1.7891 | 1.7891 | H8 | 2.5788 | 1.0983 | 3.1910 | 3.8370 | 3.1910 | 1.7891 | 1.7891 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.877 | Ge1 | C2 | H7 | 109.877 | |
| Ge1 | C2 | H8 | 109.877 | C2 | Ge1 | H3 | 110.558 | |
| C2 | Ge1 | H4 | 110.558 | C2 | Ge1 | H5 | 110.558 | |
| H3 | Ge1 | H4 | 108.363 | H3 | Ge1 | H5 | 108.363 | |
| H4 | Ge1 | H5 | 108.363 | H6 | C2 | H7 | 109.063 | |
| H6 | C2 | H8 | 109.063 | H7 | C2 | H8 | 109.063 |