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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2114.863630 |
| Energy at 298.15K | -2114.869980 |
| HF Energy | -2114.612890 |
| Nuclear repulsion energy | 120.376916 |
| 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 | 3146 | 2946 | 4.59 | |||
| 2 | A1 | 2310 | 2164 | 62.61 | |||
| 3 | A1 | 1334 | 1249 | 2.01 | |||
| 4 | A1 | 873 | 818 | 160.58 | |||
| 5 | A1 | 637 | 597 | 17.80 | |||
| 6 | A2 | 195 | 182 | 0.00 | |||
| 7 | E | 3255 | 3048 | 6.08 | |||
| 7 | E | 3255 | 3048 | 6.08 | |||
| 8 | E | 2315 | 2168 | 143.78 | |||
| 8 | E | 2315 | 2168 | 143.78 | |||
| 9 | E | 1529 | 1432 | 1.35 | |||
| 9 | E | 1529 | 1432 | 1.35 | |||
| 10 | E | 934 | 875 | 8.18 | |||
| 10 | E | 934 | 875 | 8.18 | |||
| 11 | E | 877 | 821 | 82.43 | |||
| 11 | E | 877 | 821 | 82.43 | |||
| 12 | E | 498 | 466 | 14.12 | |||
| 12 | E | 498 | 466 | 14.12 |
| A | B | C |
|---|---|---|
| 1.79924 | 0.28861 | 0.28861 |
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 | -1.560 |
| H3 | 0.000 | 1.434 | 0.927 |
| H4 | -1.242 | -0.717 | 0.927 |
| H5 | 1.242 | -0.717 | 0.927 |
| H6 | 0.000 | -1.020 | -1.937 |
| H7 | -0.884 | 0.510 | -1.937 |
| H8 | 0.884 | 0.510 | -1.937 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9475 | 1.5328 | 1.5328 | 1.5328 | 2.5379 | 2.5379 | 2.5379 | C2 | 1.9475 | 2.8716 | 2.8716 | 2.8716 | 1.0876 | 1.0876 | 1.0876 | H3 | 1.5328 | 2.8716 | 2.4845 | 2.4845 | 3.7720 | 3.1364 | 3.1364 | H4 | 1.5328 | 2.8716 | 2.4845 | 2.4845 | 3.1364 | 3.1364 | 3.7720 | H5 | 1.5328 | 2.8716 | 2.4845 | 2.4845 | 3.1364 | 3.7720 | 3.1364 | H6 | 2.5379 | 1.0876 | 3.7720 | 3.1364 | 3.1364 | 1.7674 | 1.7674 | H7 | 2.5379 | 1.0876 | 3.1364 | 3.1364 | 3.7720 | 1.7674 | 1.7674 | H8 | 2.5379 | 1.0876 | 3.1364 | 3.7720 | 3.1364 | 1.7674 | 1.7674 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.238 | Ge1 | C2 | H7 | 110.238 | |
| Ge1 | C2 | H8 | 110.238 | C2 | Ge1 | H3 | 110.636 | |
| C2 | Ge1 | H4 | 110.636 | C2 | Ge1 | H5 | 110.636 | |
| H3 | Ge1 | H4 | 108.282 | H3 | Ge1 | H5 | 108.282 | |
| H4 | Ge1 | H5 | 108.282 | H6 | C2 | H7 | 108.694 | |
| H6 | C2 | H8 | 108.694 | H7 | C2 | H8 | 108.694 |