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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 | -2114.921547 |
| Energy at 298.15K | -2114.927849 |
| HF Energy | -2114.631831 |
| Nuclear repulsion energy | 120.529466 |
| 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 | 3105 | 2935 | 13.60 | |||
| 2 | A1 | 2267 | 2143 | 69.26 | |||
| 3 | A1 | 1335 | 1262 | 3.72 | |||
| 4 | A1 | 858 | 811 | 157.36 | |||
| 5 | A1 | 635 | 600 | 18.52 | |||
| 6 | A2 | 176 | 166 | 0.00 | |||
| 7 | E | 3202 | 3027 | 11.45 | |||
| 7 | E | 3202 | 3027 | 11.45 | |||
| 8 | E | 2265 | 2141 | 148.10 | |||
| 8 | E | 2265 | 2141 | 148.10 | |||
| 9 | E | 1513 | 1431 | 2.71 | |||
| 9 | E | 1513 | 1431 | 2.71 | |||
| 10 | E | 916 | 866 | 3.27 | |||
| 10 | E | 916 | 866 | 3.27 | |||
| 11 | E | 864 | 816 | 74.97 | |||
| 11 | E | 864 | 816 | 74.97 | |||
| 12 | E | 497 | 470 | 17.55 | |||
| 12 | E | 497 | 470 | 17.55 |
| A | B | C |
|---|---|---|
| 1.79130 | 0.29044 | 0.29044 |
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 | -1.554 |
| H3 | 0.000 | 1.438 | 0.928 |
| H4 | -1.245 | -0.719 | 0.928 |
| H5 | 1.245 | -0.719 | 0.928 |
| H6 | 0.000 | -1.022 | -1.933 |
| H7 | -0.885 | 0.511 | -1.933 |
| H8 | 0.885 | 0.511 | -1.933 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9389 | 1.5370 | 1.5370 | 1.5370 | 2.5335 | 2.5335 | 2.5335 | C2 | 1.9389 | 2.8684 | 2.8684 | 2.8684 | 1.0903 | 1.0903 | 1.0903 | H3 | 1.5370 | 2.8684 | 2.4905 | 2.4905 | 3.7734 | 3.1350 | 3.1350 | H4 | 1.5370 | 2.8684 | 2.4905 | 2.4905 | 3.1350 | 3.1350 | 3.7734 | H5 | 1.5370 | 2.8684 | 2.4905 | 2.4905 | 3.1350 | 3.7734 | 3.1350 | H6 | 2.5335 | 1.0903 | 3.7734 | 3.1350 | 3.1350 | 1.7707 | 1.7707 | H7 | 2.5335 | 1.0903 | 3.1350 | 3.1350 | 3.7734 | 1.7707 | 1.7707 | H8 | 2.5335 | 1.0903 | 3.1350 | 3.7734 | 3.1350 | 1.7707 | 1.7707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.347 | Ge1 | C2 | H7 | 110.347 | |
| Ge1 | C2 | H8 | 110.347 | C2 | Ge1 | H3 | 110.689 | |
| C2 | Ge1 | H4 | 110.689 | C2 | Ge1 | H5 | 110.689 | |
| H3 | Ge1 | H4 | 108.226 | H3 | Ge1 | H5 | 108.226 | |
| H4 | Ge1 | H5 | 108.226 | H6 | C2 | H7 | 108.582 | |
| H6 | C2 | H8 | 108.582 | H7 | C2 | H8 | 108.582 |