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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 | -2114.842475 |
| Energy at 298.15K | -2114.848733 |
| HF Energy | -2114.590960 |
| Nuclear repulsion energy | 119.306216 |
| 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 | 3078 | 2931 | 8.04 | |||
| 2 | A1 | 2017 | 1921 | 57.39 | |||
| 3 | A1 | 1353 | 1288 | 1.65 | |||
| 4 | A1 | 826 | 787 | 126.74 | |||
| 5 | A1 | 629 | 599 | 15.92 | |||
| 6 | A2 | 177 | 169 | 0.00 | |||
| 7 | E | 3166 | 3015 | 8.93 | |||
| 7 | E | 3166 | 3015 | 8.93 | |||
| 8 | E | 2030 | 1933 | 125.40 | |||
| 8 | E | 2030 | 1933 | 125.40 | |||
| 9 | E | 1524 | 1452 | 2.32 | |||
| 9 | E | 1524 | 1452 | 2.32 | |||
| 10 | E | 910 | 866 | 8.95 | |||
| 10 | E | 910 | 866 | 8.95 | |||
| 11 | E | 861 | 820 | 67.99 | |||
| 11 | E | 861 | 820 | 67.99 | |||
| 12 | E | 489 | 466 | 15.11 | |||
| 12 | E | 489 | 466 | 15.11 |
| A | B | C |
|---|---|---|
| 1.74935 | 0.28543 | 0.28543 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.389 |
| C2 | 0.000 | 0.000 | -1.568 |
| H3 | 0.000 | 1.461 | 0.943 |
| H4 | -1.265 | -0.731 | 0.943 |
| H5 | 1.265 | -0.731 | 0.943 |
| H6 | 0.000 | -1.026 | -1.952 |
| H7 | -0.889 | 0.513 | -1.952 |
| H8 | 0.889 | 0.513 | -1.952 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9567 | 1.5625 | 1.5625 | 1.5625 | 2.5559 | 2.5559 | 2.5559 | C2 | 1.9567 | 2.9048 | 2.9048 | 2.9048 | 1.0959 | 1.0959 | 1.0959 | H3 | 1.5625 | 2.9048 | 2.5306 | 2.5306 | 3.8166 | 3.1729 | 3.1729 | H4 | 1.5625 | 2.9048 | 2.5306 | 2.5306 | 3.1729 | 3.1729 | 3.8166 | H5 | 1.5625 | 2.9048 | 2.5306 | 2.5306 | 3.1729 | 3.8166 | 3.1729 | H6 | 2.5559 | 1.0959 | 3.8166 | 3.1729 | 3.1729 | 1.7777 | 1.7777 | H7 | 2.5559 | 1.0959 | 3.1729 | 3.1729 | 3.8166 | 1.7777 | 1.7777 | H8 | 2.5559 | 1.0959 | 3.1729 | 3.8166 | 3.1729 | 1.7777 | 1.7777 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.514 | Ge1 | C2 | H7 | 110.514 | |
| Ge1 | C2 | H8 | 110.514 | C2 | Ge1 | H3 | 110.760 | |
| C2 | Ge1 | H4 | 110.760 | C2 | Ge1 | H5 | 110.760 | |
| H3 | Ge1 | H4 | 108.152 | H3 | Ge1 | H5 | 108.152 | |
| H4 | Ge1 | H5 | 108.152 | H6 | C2 | H7 | 108.408 | |
| H6 | C2 | H8 | 108.408 | H7 | C2 | H8 | 108.408 |