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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 | -2117.033265 |
| Energy at 298.15K | -2117.027845 |
| HF Energy | -2114.591617 |
| Nuclear repulsion energy | 120.116433 |
| 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 | 3212 | 3026 | 15.01 | |||
| 2 | A1 | 2150 | 2025 | 83.04 | |||
| 3 | A1 | 1444 | 1361 | 2.01 | |||
| 4 | A1 | 918 | 865 | 200.99 | |||
| 5 | A1 | 649 | 611 | 16.74 | |||
| 6 | A2 | 178 | 167 | 0.00 | |||
| 7 | E | 3290 | 3100 | 15.56 | |||
| 7 | E | 3290 | 3100 | 15.56 | |||
| 8 | E | 2149 | 2025 | 186.22 | |||
| 8 | E | 2149 | 2025 | 186.22 | |||
| 9 | E | 1617 | 1523 | 1.46 | |||
| 9 | E | 1617 | 1523 | 1.46 | |||
| 10 | E | 980 | 924 | 4.97 | |||
| 10 | E | 980 | 924 | 4.97 | |||
| 11 | E | 935 | 881 | 106.50 | |||
| 11 | E | 935 | 881 | 106.50 | |||
| 12 | E | 531 | 500 | 22.34 | |||
| 12 | E | 531 | 500 | 22.34 |
| A | B | C |
|---|---|---|
| 1.77217 | 0.28913 | 0.28913 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.386 |
| C2 | 0.000 | 0.000 | -1.556 |
| H3 | 0.000 | 1.449 | 0.936 |
| H4 | -1.255 | -0.725 | 0.936 |
| H5 | 1.255 | -0.725 | 0.936 |
| H6 | 0.000 | -1.023 | -1.937 |
| H7 | -0.886 | 0.511 | -1.937 |
| H8 | 0.886 | 0.511 | -1.937 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9418 | 1.5501 | 1.5501 | 1.5501 | 2.5383 | 2.5383 | 2.5383 | C2 | 1.9418 | 2.8829 | 2.8829 | 2.8829 | 1.0917 | 1.0917 | 1.0917 | H3 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.7905 | 3.1497 | 3.1497 | H4 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.1497 | 3.1497 | 3.7905 | H5 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.1497 | 3.7905 | 3.1497 | H6 | 2.5383 | 1.0917 | 3.7905 | 3.1497 | 3.1497 | 1.7718 | 1.7718 | H7 | 2.5383 | 1.0917 | 3.1497 | 3.1497 | 3.7905 | 1.7718 | 1.7719 | H8 | 2.5383 | 1.0917 | 3.1497 | 3.7905 | 3.1497 | 1.7718 | 1.7719 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.628 | Ge1 | C2 | H7 | 110.628 | |
| Ge1 | C2 | H8 | 110.628 | C2 | Ge1 | H3 | 110.663 | |
| C2 | Ge1 | H4 | 110.663 | C2 | Ge1 | H5 | 110.663 | |
| H3 | Ge1 | H4 | 108.253 | H3 | Ge1 | H5 | 108.253 | |
| H4 | Ge1 | H5 | 108.253 | H6 | C2 | H7 | 108.290 | |
| H6 | C2 | H8 | 108.290 | H7 | C2 | H8 | 108.290 |