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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 | -2117.006996 |
| Energy at 298.15K | -2117.013274 |
| HF Energy | -2116.687588 |
| Nuclear repulsion energy | 119.282920 |
| 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 | 3067 | 2942 | 11.11 | |||
| 2 | A1 | 2163 | 2075 | 63.14 | |||
| 3 | A1 | 1287 | 1234 | 1.03 | |||
| 4 | A1 | 863 | 828 | 175.15 | |||
| 5 | A1 | 605 | 580 | 19.47 | |||
| 6 | A2 | 174 | 167 | 0.00 | |||
| 7 | E | 3164 | 3035 | 9.08 | |||
| 7 | E | 3164 | 3035 | 9.08 | |||
| 8 | E | 2156 | 2068 | 143.85 | |||
| 8 | E | 2156 | 2068 | 143.85 | |||
| 9 | E | 1466 | 1407 | 1.92 | |||
| 9 | E | 1466 | 1407 | 1.92 | |||
| 10 | E | 914 | 877 | 14.69 | |||
| 10 | E | 914 | 877 | 14.69 | |||
| 11 | E | 857 | 822 | 77.33 | |||
| 11 | E | 857 | 822 | 77.33 | |||
| 12 | E | 493 | 473 | 14.80 | |||
| 12 | E | 493 | 473 | 14.80 |
| A | B | C |
|---|---|---|
| 1.76795 | 0.28293 | 0.28293 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.392 |
| C2 | 0.000 | 0.000 | -1.575 |
| H3 | 0.000 | 1.443 | 0.929 |
| H4 | -1.250 | -0.722 | 0.929 |
| H5 | 1.250 | -0.722 | 0.929 |
| H6 | 0.000 | -1.035 | -1.961 |
| H7 | -0.896 | 0.517 | -1.961 |
| H8 | 0.896 | 0.517 | -1.961 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9666 | 1.5400 | 1.5400 | 1.5400 | 2.5701 | 2.5701 | 2.5701 | C2 | 1.9666 | 2.8897 | 2.8897 | 2.8897 | 1.1043 | 1.1043 | 1.1043 | H3 | 1.5400 | 2.8897 | 2.5000 | 2.5000 | 3.8065 | 3.1638 | 3.1638 | H4 | 1.5400 | 2.8897 | 2.5000 | 2.5000 | 3.1638 | 3.1638 | 3.8065 | H5 | 1.5400 | 2.8897 | 2.5000 | 2.5000 | 3.1638 | 3.8065 | 3.1638 | H6 | 2.5701 | 1.1043 | 3.8065 | 3.1638 | 3.1638 | 1.7920 | 1.7920 | H7 | 2.5701 | 1.1043 | 3.1638 | 3.1638 | 3.8065 | 1.7920 | 1.7920 | H8 | 2.5701 | 1.1043 | 3.1638 | 3.8065 | 3.1638 | 1.7920 | 1.7920 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.462 | Ge1 | C2 | H7 | 110.462 | |
| Ge1 | C2 | H8 | 110.462 | C2 | Ge1 | H3 | 110.404 | |
| C2 | Ge1 | H4 | 110.404 | C2 | Ge1 | H5 | 110.404 | |
| H3 | Ge1 | H4 | 108.523 | H3 | Ge1 | H5 | 108.523 | |
| H4 | Ge1 | H5 | 108.523 | H6 | C2 | H7 | 108.463 | |
| H6 | C2 | H8 | 108.463 | H7 | C2 | H8 | 108.463 |