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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 | -2117.001475 |
| Energy at 298.15K | -2117.007762 |
| HF Energy | -2116.689831 |
| Nuclear repulsion energy | 119.913168 |
| 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 | 3079 | 2984 | 7.59 | |||
| 2 | A1 | 2199 | 2132 | 66.80 | |||
| 3 | A1 | 1279 | 1240 | 3.55 | |||
| 4 | A1 | 867 | 840 | 170.76 | |||
| 5 | A1 | 615 | 596 | 23.35 | |||
| 6 | A2 | 175 | 170 | 0.00 | |||
| 7 | E | 3184 | 3086 | 7.32 | |||
| 7 | E | 3184 | 3086 | 7.32 | |||
| 8 | E | 2197 | 2130 | 155.03 | |||
| 8 | E | 2197 | 2130 | 155.03 | |||
| 9 | E | 1454 | 1409 | 1.66 | |||
| 9 | E | 1454 | 1409 | 1.66 | |||
| 10 | E | 910 | 882 | 11.65 | |||
| 10 | E | 910 | 882 | 11.65 | |||
| 11 | E | 854 | 827 | 75.77 | |||
| 11 | E | 854 | 827 | 75.77 | |||
| 12 | E | 491 | 476 | 15.49 | |||
| 12 | E | 491 | 476 | 15.49 |
| A | B | C |
|---|---|---|
| 1.78224 | 0.28614 | 0.28614 |
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 | -1.565 |
| H3 | 0.000 | 1.438 | 0.920 |
| H4 | -1.246 | -0.719 | 0.920 |
| H5 | 1.246 | -0.719 | 0.920 |
| H6 | 0.000 | -1.029 | -1.952 |
| H7 | -0.892 | 0.515 | -1.952 |
| H8 | 0.892 | 0.515 | -1.952 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9550 | 1.5326 | 1.5326 | 1.5326 | 2.5580 | 2.5580 | 2.5580 | C2 | 1.9550 | 2.8707 | 2.8707 | 2.8707 | 1.0997 | 1.0997 | 1.0997 | H3 | 1.5326 | 2.8707 | 2.4912 | 2.4912 | 3.7859 | 3.1450 | 3.1450 | H4 | 1.5326 | 2.8707 | 2.4912 | 2.4912 | 3.1450 | 3.1450 | 3.7859 | H5 | 1.5326 | 2.8707 | 2.4912 | 2.4912 | 3.1450 | 3.7859 | 3.1450 | H6 | 2.5580 | 1.0997 | 3.7859 | 3.1450 | 3.1450 | 1.7830 | 1.7830 | H7 | 2.5580 | 1.0997 | 3.1450 | 3.1450 | 3.7859 | 1.7830 | 1.7830 | H8 | 2.5580 | 1.0997 | 3.1450 | 3.7859 | 3.1450 | 1.7830 | 1.7830 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.588 | Ge1 | C2 | H7 | 110.588 | |
| Ge1 | C2 | H8 | 110.588 | C2 | Ge1 | H3 | 110.208 | |
| C2 | Ge1 | H4 | 110.208 | C2 | Ge1 | H5 | 110.208 | |
| H3 | Ge1 | H4 | 108.725 | H3 | Ge1 | H5 | 108.725 | |
| H4 | Ge1 | H5 | 108.725 | H6 | C2 | H7 | 108.332 | |
| H6 | C2 | H8 | 108.332 | H7 | C2 | H8 | 108.332 |