| |
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 | -2114.616994 |
| Energy at 298.15K | -2114.623314 |
| HF Energy | -2114.444678 |
| Nuclear repulsion energy | 119.083745 |
| 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 | 3078 | 2887 | 14.04 | |||
| 2 | A1 | 2162 | 2028 | 73.86 | |||
| 3 | A1 | 1390 | 1304 | 9.02 | |||
| 4 | A1 | 854 | 801 | 217.05 | |||
| 5 | A1 | 609 | 571 | 13.01 | |||
| 6 | A2 | 193 | 181 | 0.00 | |||
| 7 | E | 3174 | 2977 | 13.64 | |||
| 7 | E | 3174 | 2977 | 13.64 | |||
| 8 | E | 2144 | 2010 | 180.83 | |||
| 8 | E | 2144 | 2010 | 180.83 | |||
| 9 | E | 1548 | 1452 | 4.33 | |||
| 9 | E | 1548 | 1452 | 4.33 | |||
| 10 | E | 936 | 877 | 0.69 | |||
| 10 | E | 936 | 877 | 0.69 | |||
| 11 | E | 895 | 840 | 116.22 | |||
| 11 | E | 895 | 840 | 116.22 | |||
| 12 | E | 483 | 453 | 22.46 | |||
| 12 | E | 483 | 453 | 22.46 |
| A | B | C |
|---|---|---|
| 1.74944 | 0.28271 | 0.28271 |
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 | -1.578 |
| H3 | 0.000 | 1.457 | 0.924 |
| H4 | -1.262 | -0.729 | 0.924 |
| H5 | 1.262 | -0.729 | 0.924 |
| H6 | 0.000 | -1.031 | -1.950 |
| H7 | -0.893 | 0.516 | -1.950 |
| H8 | 0.893 | 0.516 | -1.950 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9705 | 1.5514 | 1.5514 | 1.5514 | 2.5587 | 2.5587 | 2.5587 | C2 | 1.9705 | 2.8960 | 2.8960 | 2.8960 | 1.0960 | 1.0960 | 1.0960 | H3 | 1.5514 | 2.8960 | 2.5241 | 2.5241 | 3.8015 | 3.1533 | 3.1533 | H4 | 1.5514 | 2.8960 | 2.5241 | 2.5241 | 3.1533 | 3.1533 | 3.8015 | H5 | 1.5514 | 2.8960 | 2.5241 | 2.5241 | 3.1533 | 3.8015 | 3.1533 | H6 | 2.5587 | 1.0960 | 3.8015 | 3.1533 | 3.1533 | 1.7861 | 1.7861 | H7 | 2.5587 | 1.0960 | 3.1533 | 3.1533 | 3.8015 | 1.7861 | 1.7861 | H8 | 2.5587 | 1.0960 | 3.1533 | 3.8015 | 3.1533 | 1.7861 | 1.7861 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.797 | Ge1 | C2 | H7 | 109.797 | |
| Ge1 | C2 | H8 | 109.797 | C2 | Ge1 | H3 | 110.059 | |
| C2 | Ge1 | H4 | 110.059 | C2 | Ge1 | H5 | 110.059 | |
| H3 | Ge1 | H4 | 108.877 | H3 | Ge1 | H5 | 108.877 | |
| H4 | Ge1 | H5 | 108.877 | H6 | C2 | H7 | 109.144 | |
| H6 | C2 | H8 | 109.144 | H7 | C2 | H8 | 109.144 |