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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 | -2117.216727 |
| Energy at 298.15K | -2117.223020 |
| HF Energy | -2116.775834 |
| Nuclear repulsion energy | 120.658232 |
| 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 | 3073 | 2941 | 8.13 | |||
| 2 | A1 | 2212 | 2117 | 67.30 | |||
| 3 | A1 | 1294 | 1239 | 3.57 | |||
| 4 | A1 | 873 | 836 | 159.13 | |||
| 5 | A1 | 628 | 601 | 18.44 | |||
| 6 | A2 | 160 | 153 | 0.00 | |||
| 7 | E | 3161 | 3025 | 7.54 | |||
| 7 | E | 3161 | 3025 | 7.54 | |||
| 8 | E | 2218 | 2122 | 151.13 | |||
| 8 | E | 2218 | 2122 | 151.13 | |||
| 9 | E | 1489 | 1425 | 2.00 | |||
| 9 | E | 1489 | 1425 | 2.00 | |||
| 10 | E | 927 | 887 | 16.32 | |||
| 10 | E | 927 | 887 | 16.32 | |||
| 11 | E | 848 | 812 | 66.93 | |||
| 11 | E | 848 | 812 | 66.93 | |||
| 12 | E | 500 | 478 | 13.86 | |||
| 12 | E | 500 | 478 | 13.86 |
| A | B | C |
|---|---|---|
| 1.80559 | 0.28971 | 0.28971 |
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 | -1.556 |
| H3 | 0.000 | 1.431 | 0.916 |
| H4 | -1.239 | -0.715 | 0.916 |
| H5 | 1.239 | -0.715 | 0.916 |
| H6 | 0.000 | -1.020 | -1.936 |
| H7 | -0.884 | 0.510 | -1.936 |
| H8 | 0.884 | 0.510 | -1.936 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9438 | 1.5251 | 1.5251 | 1.5251 | 2.5378 | 2.5378 | 2.5378 | C2 | 1.9438 | 2.8563 | 2.8563 | 2.8563 | 1.0888 | 1.0888 | 1.0888 | H3 | 1.5251 | 2.8563 | 2.4779 | 2.4779 | 3.7605 | 3.1244 | 3.1244 | H4 | 1.5251 | 2.8563 | 2.4779 | 2.4779 | 3.1244 | 3.1244 | 3.7605 | H5 | 1.5251 | 2.8563 | 2.4779 | 2.4779 | 3.1244 | 3.7605 | 3.1244 | H6 | 2.5378 | 1.0888 | 3.7605 | 3.1244 | 3.1244 | 1.7674 | 1.7674 | H7 | 2.5378 | 1.0888 | 3.1244 | 3.1244 | 3.7605 | 1.7674 | 1.7674 | H8 | 2.5378 | 1.0888 | 3.1244 | 3.7605 | 3.1244 | 1.7674 | 1.7674 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.413 | Ge1 | C2 | H7 | 110.413 | |
| Ge1 | C2 | H8 | 110.413 | C2 | Ge1 | H3 | 110.271 | |
| C2 | Ge1 | H4 | 110.271 | C2 | Ge1 | H5 | 110.271 | |
| H3 | Ge1 | H4 | 108.660 | H3 | Ge1 | H5 | 108.660 | |
| H4 | Ge1 | H5 | 108.660 | H6 | C2 | H7 | 108.513 | |
| H6 | C2 | H8 | 108.513 | H7 | C2 | H8 | 108.513 |