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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 | -2117.188305 |
| Energy at 298.15K | -2117.194605 |
| HF Energy | -2116.775489 |
| Nuclear repulsion energy | 121.089823 |
| 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 | 3087 | 2942 | 5.81 | |||
| 2 | A1 | 2250 | 2144 | 66.54 | |||
| 3 | A1 | 1275 | 1215 | 4.58 | |||
| 4 | A1 | 879 | 838 | 159.25 | |||
| 5 | A1 | 633 | 604 | 19.59 | |||
| 6 | A2 | 162 | 155 | 0.00 | |||
| 7 | E | 3186 | 3036 | 4.82 | |||
| 7 | E | 3186 | 3036 | 4.82 | |||
| 8 | E | 2260 | 2154 | 149.86 | |||
| 8 | E | 2260 | 2154 | 149.86 | |||
| 9 | E | 1480 | 1411 | 2.09 | |||
| 9 | E | 1480 | 1411 | 2.09 | |||
| 10 | E | 938 | 894 | 19.17 | |||
| 10 | E | 938 | 894 | 19.17 | |||
| 11 | E | 842 | 802 | 64.08 | |||
| 11 | E | 842 | 802 | 64.08 | |||
| 12 | E | 499 | 475 | 12.79 | |||
| 12 | E | 499 | 475 | 12.79 |
| A | B | C |
|---|---|---|
| 1.81781 | 0.29173 | 0.29173 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.385 |
| C2 | 0.000 | 0.000 | -1.547 |
| H3 | 0.000 | 1.421 | 0.912 |
| H4 | -1.230 | -0.710 | 0.912 |
| H5 | 1.230 | -0.710 | 0.912 |
| H6 | 0.000 | -1.020 | -1.925 |
| H7 | -0.884 | 0.510 | -1.925 |
| H8 | 0.884 | 0.510 | -1.925 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9325 | 1.5153 | 1.5153 | 1.5153 | 2.5252 | 2.5252 | 2.5252 | C2 | 1.9325 | 2.8406 | 2.8406 | 2.8406 | 1.0878 | 1.0878 | 1.0878 | H3 | 1.5153 | 2.8406 | 2.4605 | 2.4605 | 3.7427 | 3.1080 | 3.1080 | H4 | 1.5153 | 2.8406 | 2.4605 | 2.4605 | 3.1080 | 3.1080 | 3.7427 | H5 | 1.5153 | 2.8406 | 2.4605 | 2.4605 | 3.1080 | 3.7427 | 3.1080 | H6 | 2.5252 | 1.0878 | 3.7427 | 3.1080 | 3.1080 | 1.7671 | 1.7671 | H7 | 2.5252 | 1.0878 | 3.1080 | 3.1080 | 3.7427 | 1.7671 | 1.7671 | H8 | 2.5252 | 1.0878 | 3.1080 | 3.7427 | 3.1080 | 1.7671 | 1.7671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.299 | Ge1 | C2 | H7 | 110.299 | |
| Ge1 | C2 | H8 | 110.299 | C2 | Ge1 | H3 | 110.367 | |
| C2 | Ge1 | H4 | 110.367 | C2 | Ge1 | H5 | 110.367 | |
| H3 | Ge1 | H4 | 108.561 | H3 | Ge1 | H5 | 108.561 | |
| H4 | Ge1 | H5 | 108.561 | H6 | C2 | H7 | 108.631 | |
| H6 | C2 | H8 | 108.631 | H7 | C2 | H8 | 108.631 |