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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 | -2106.880266 |
| Energy at 298.15K | -2106.886496 |
| HF Energy | -2106.649784 |
| Nuclear repulsion energy | 118.015876 |
| 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 | 3024 | 2906 | 8.37 | |||
| 2 | A1 | 2095 | 2013 | 53.15 | |||
| 3 | A1 | 1365 | 1312 | 2.30 | |||
| 4 | A1 | 831 | 799 | 125.63 | |||
| 5 | A1 | 603 | 580 | 11.30 | |||
| 6 | A2 | 156 | 150 | 0.00 | |||
| 7 | E | 3103 | 2982 | 9.68 | |||
| 7 | E | 3103 | 2982 | 9.68 | |||
| 8 | E | 2100 | 2018 | 122.22 | |||
| 8 | E | 2100 | 2018 | 122.22 | |||
| 9 | E | 1547 | 1486 | 2.68 | |||
| 9 | E | 1547 | 1486 | 2.68 | |||
| 10 | E | 911 | 876 | 5.86 | |||
| 10 | E | 911 | 876 | 5.86 | |||
| 11 | E | 873 | 839 | 69.88 | |||
| 11 | E | 873 | 839 | 69.89 | |||
| 12 | E | 486 | 467 | 10.87 | |||
| 12 | E | 486 | 467 | 10.87 |
| A | B | C |
|---|---|---|
| 1.73347 | 0.27704 | 0.27704 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.395 |
| C2 | 0.000 | 0.000 | -1.596 |
| H3 | 0.000 | 1.466 | 0.945 |
| H4 | -1.269 | -0.733 | 0.945 |
| H5 | 1.269 | -0.733 | 0.945 |
| H6 | 0.000 | -1.034 | -1.969 |
| H7 | -0.895 | 0.517 | -1.969 |
| H8 | 0.895 | 0.517 | -1.969 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9907 | 1.5652 | 1.5652 | 1.5652 | 2.5805 | 2.5805 | 2.5805 | C2 | 1.9907 | 2.9326 | 2.9326 | 2.9326 | 1.0991 | 1.0991 | 1.0991 | H3 | 1.5652 | 2.9326 | 2.5385 | 2.5385 | 3.8388 | 3.1924 | 3.1924 | H4 | 1.5652 | 2.9326 | 2.5385 | 2.5385 | 3.1924 | 3.1924 | 3.8388 | H5 | 1.5652 | 2.9326 | 2.5385 | 2.5385 | 3.1924 | 3.8388 | 3.1924 | H6 | 2.5805 | 1.0991 | 3.8388 | 3.1924 | 3.1924 | 1.7903 | 1.7903 | H7 | 2.5805 | 1.0991 | 3.1924 | 3.1924 | 3.8388 | 1.7903 | 1.7903 | H8 | 2.5805 | 1.0991 | 3.1924 | 3.8388 | 3.1924 | 1.7903 | 1.7903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.876 | Ge1 | C2 | H7 | 109.876 | |
| Ge1 | C2 | H8 | 109.876 | C2 | Ge1 | H3 | 110.546 | |
| C2 | Ge1 | H4 | 110.546 | C2 | Ge1 | H5 | 110.546 | |
| H3 | Ge1 | H4 | 108.375 | H3 | Ge1 | H5 | 108.375 | |
| H4 | Ge1 | H5 | 108.375 | H6 | C2 | H7 | 109.064 | |
| H6 | C2 | H8 | 109.064 | H7 | C2 | H8 | 109.064 |