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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 | -2114.819455 |
| Energy at 298.15K | -2114.825771 |
| HF Energy | -2114.591360 |
| Nuclear repulsion energy | 119.711368 |
| 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 | 3132 | 2893 | 7.23 | |||
| 2 | A1 | 2070 | 1912 | 63.04 | |||
| 3 | A1 | 1375 | 1270 | 2.86 | |||
| 4 | A1 | 853 | 788 | 144.37 | |||
| 5 | A1 | 640 | 591 | 17.13 | |||
| 6 | A2 | 178 | 164 | 0.00 | |||
| 7 | E | 3222 | 2976 | 7.82 | |||
| 7 | E | 3222 | 2976 | 7.82 | |||
| 8 | E | 2081 | 1922 | 139.93 | |||
| 8 | E | 2081 | 1922 | 139.93 | |||
| 9 | E | 1547 | 1429 | 2.51 | |||
| 9 | E | 1547 | 1429 | 2.51 | |||
| 10 | E | 927 | 856 | 3.22 | |||
| 10 | E | 927 | 856 | 3.22 | |||
| 11 | E | 884 | 817 | 83.87 | |||
| 11 | E | 884 | 817 | 83.87 | |||
| 12 | E | 501 | 463 | 16.67 | |||
| 12 | E | 501 | 463 | 16.67 |
| A | B | C |
|---|---|---|
| 1.76507 | 0.28704 | 0.28704 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.387 |
| C2 | 0.000 | 0.000 | -1.562 |
| H3 | 0.000 | 1.454 | 0.939 |
| H4 | -1.259 | -0.727 | 0.939 |
| H5 | 1.259 | -0.727 | 0.939 |
| H6 | 0.000 | -1.022 | -1.945 |
| H7 | -0.885 | 0.511 | -1.945 |
| H8 | 0.885 | 0.511 | -1.945 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9492 | 1.5552 | 1.5552 | 1.5552 | 2.5461 | 2.5461 | 2.5461 | C2 | 1.9492 | 2.8929 | 2.8929 | 2.8929 | 1.0914 | 1.0914 | 1.0914 | H3 | 1.5552 | 2.8929 | 2.5185 | 2.5185 | 3.8009 | 3.1605 | 3.1605 | H4 | 1.5552 | 2.8929 | 2.5185 | 2.5185 | 3.1605 | 3.1605 | 3.8009 | H5 | 1.5552 | 2.8929 | 2.5185 | 2.5185 | 3.1605 | 3.8009 | 3.1605 | H6 | 2.5461 | 1.0914 | 3.8009 | 3.1605 | 3.1605 | 1.7702 | 1.7702 | H7 | 2.5461 | 1.0914 | 3.1605 | 3.1605 | 3.8009 | 1.7702 | 1.7702 | H8 | 2.5461 | 1.0914 | 3.1605 | 3.8009 | 3.1605 | 1.7702 | 1.7702 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.530 | Ge1 | C2 | H7 | 110.530 | |
| Ge1 | C2 | H8 | 110.530 | C2 | Ge1 | H3 | 110.779 | |
| C2 | Ge1 | H4 | 110.779 | C2 | Ge1 | H5 | 110.779 | |
| H3 | Ge1 | H4 | 108.133 | H3 | Ge1 | H5 | 108.133 | |
| H4 | Ge1 | H5 | 108.133 | H6 | C2 | H7 | 108.392 | |
| H6 | C2 | H8 | 108.392 | H7 | C2 | H8 | 108.392 |