| |
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 | -2116.938460 |
| Energy at 298.15K | -2116.944671 |
| HF Energy | -2116.674946 |
| Nuclear repulsion energy | 119.115495 |
| 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 | 2917 | 10.23 | |||
| 2 | A1 | 2081 | 1988 | 62.82 | |||
| 3 | A1 | 1333 | 1273 | 4.81 | |||
| 4 | A1 | 825 | 788 | 149.63 | |||
| 5 | A1 | 608 | 581 | 19.73 | |||
| 6 | A2 | 156 | 149 | 0.00 | |||
| 7 | E | 3144 | 3002 | 9.60 | |||
| 7 | E | 3144 | 3002 | 9.60 | |||
| 8 | E | 2076 | 1983 | 140.49 | |||
| 8 | E | 2076 | 1983 | 140.49 | |||
| 9 | E | 1503 | 1436 | 4.96 | |||
| 9 | E | 1503 | 1436 | 4.96 | |||
| 10 | E | 888 | 848 | 3.08 | |||
| 10 | E | 888 | 848 | 3.08 | |||
| 11 | E | 846 | 808 | 82.35 | |||
| 11 | E | 846 | 808 | 82.35 | |||
| 12 | E | 489 | 467 | 17.07 | |||
| 12 | E | 489 | 467 | 17.07 |
| A | B | C |
|---|---|---|
| 1.75911 | 0.28303 | 0.28303 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.391 |
| C2 | 0.000 | 0.000 | -1.574 |
| H3 | 0.000 | 1.456 | 0.936 |
| H4 | -1.261 | -0.728 | 0.936 |
| H5 | 1.261 | -0.728 | 0.936 |
| H6 | 0.000 | -1.024 | -1.960 |
| H7 | -0.887 | 0.512 | -1.960 |
| H8 | 0.887 | 0.512 | -1.960 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9648 | 1.5550 | 1.5550 | 1.5550 | 2.5645 | 2.5645 | 2.5645 | C2 | 1.9648 | 2.9018 | 2.9018 | 2.9018 | 1.0944 | 1.0944 | 1.0944 | H3 | 1.5550 | 2.9018 | 2.5226 | 2.5226 | 3.8132 | 3.1728 | 3.1728 | H4 | 1.5550 | 2.9018 | 2.5226 | 2.5226 | 3.1728 | 3.1728 | 3.8132 | H5 | 1.5550 | 2.9018 | 2.5226 | 2.5226 | 3.1728 | 3.8132 | 3.1728 | H6 | 2.5645 | 1.0944 | 3.8132 | 3.1728 | 3.1728 | 1.7735 | 1.7735 | H7 | 2.5645 | 1.0944 | 3.1728 | 3.1728 | 3.8132 | 1.7735 | 1.7735 | H8 | 2.5645 | 1.0944 | 3.1728 | 3.8132 | 3.1728 | 1.7735 | 1.7735 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.675 | Ge1 | C2 | H7 | 110.675 | |
| Ge1 | C2 | H8 | 110.675 | C2 | Ge1 | H3 | 110.517 | |
| C2 | Ge1 | H4 | 110.517 | C2 | Ge1 | H5 | 110.517 | |
| H3 | Ge1 | H4 | 108.406 | H3 | Ge1 | H5 | 108.406 | |
| H4 | Ge1 | H5 | 108.406 | H6 | C2 | H7 | 108.241 | |
| H6 | C2 | H8 | 108.241 | H7 | C2 | H8 | 108.241 |