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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 | -2117.022731 |
| Energy at 298.15K | -2117.028991 |
| HF Energy | -2116.689809 |
| Nuclear repulsion energy | 119.262291 |
| 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 | 3054 | 2946 | 10.52 | |||
| 2 | A1 | 2152 | 2075 | 67.47 | |||
| 3 | A1 | 1289 | 1243 | 1.96 | |||
| 4 | A1 | 857 | 826 | 172.79 | |||
| 5 | A1 | 602 | 581 | 20.62 | |||
| 6 | A2 | 169 | 163 | 0.00 | |||
| 7 | E | 3148 | 3036 | 10.76 | |||
| 7 | E | 3148 | 3036 | 10.76 | |||
| 8 | E | 2146 | 2070 | 155.25 | |||
| 8 | E | 2146 | 2070 | 155.25 | |||
| 9 | E | 1458 | 1406 | 1.46 | |||
| 9 | E | 1458 | 1406 | 1.46 | |||
| 10 | E | 900 | 868 | 6.76 | |||
| 10 | E | 900 | 868 | 6.76 | |||
| 11 | E | 855 | 824 | 79.71 | |||
| 11 | E | 855 | 824 | 79.71 | |||
| 12 | E | 489 | 472 | 16.74 | |||
| 12 | E | 489 | 472 | 16.74 |
| A | B | C |
|---|---|---|
| 1.76800 | 0.28276 | 0.28276 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.392 |
| C2 | 0.000 | 0.000 | -1.575 |
| H3 | 0.000 | 1.445 | 0.926 |
| H4 | -1.252 | -0.723 | 0.926 |
| H5 | 1.252 | -0.723 | 0.926 |
| H6 | 0.000 | -1.032 | -1.963 |
| H7 | -0.894 | 0.516 | -1.963 |
| H8 | 0.894 | 0.516 | -1.963 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9671 | 1.5405 | 1.5405 | 1.5405 | 2.5713 | 2.5713 | 2.5713 | C2 | 1.9671 | 2.8884 | 2.8884 | 2.8884 | 1.1026 | 1.1026 | 1.1026 | H3 | 1.5405 | 2.8884 | 2.5030 | 2.5030 | 3.8055 | 3.1635 | 3.1635 | H4 | 1.5405 | 2.8884 | 2.5030 | 2.5030 | 3.1635 | 3.1635 | 3.8055 | H5 | 1.5405 | 2.8884 | 2.5030 | 2.5030 | 3.1635 | 3.8055 | 3.1635 | H6 | 2.5713 | 1.1026 | 3.8055 | 3.1635 | 3.1635 | 1.7877 | 1.7877 | H7 | 2.5713 | 1.1026 | 3.1635 | 3.1635 | 3.8055 | 1.7877 | 1.7877 | H8 | 2.5713 | 1.1026 | 3.1635 | 3.8055 | 3.1635 | 1.7877 | 1.7877 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.600 | Ge1 | C2 | H7 | 110.600 | |
| Ge1 | C2 | H8 | 110.600 | C2 | Ge1 | H3 | 110.273 | |
| C2 | Ge1 | H4 | 110.273 | C2 | Ge1 | H5 | 110.273 | |
| H3 | Ge1 | H4 | 108.657 | H3 | Ge1 | H5 | 108.657 | |
| H4 | Ge1 | H5 | 108.657 | H6 | C2 | H7 | 108.320 | |
| H6 | C2 | H8 | 108.320 | H7 | C2 | H8 | 108.320 |