| |
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 | -2106.634078 |
| Energy at 298.15K | -2106.640414 |
| HF Energy | -2106.481497 |
| Nuclear repulsion energy | 118.870896 |
| 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 | 3092 | 2951 | 6.46 | |||
| 2 | A1 | 2067 | 1973 | 71.85 | |||
| 3 | A1 | 1412 | 1348 | 10.70 | |||
| 4 | A1 | 882 | 842 | 244.87 | |||
| 5 | A1 | 631 | 602 | 14.95 | |||
| 6 | A2 | 174 | 166 | 0.00 | |||
| 7 | E | 3170 | 3026 | 8.87 | |||
| 7 | E | 3170 | 3026 | 8.87 | |||
| 8 | E | 2054 | 1961 | 188.23 | |||
| 8 | E | 2054 | 1961 | 188.23 | |||
| 9 | E | 1555 | 1484 | 5.01 | |||
| 9 | E | 1555 | 1484 | 5.01 | |||
| 10 | E | 930 | 888 | 44.95 | |||
| 10 | E | 930 | 888 | 44.95 | |||
| 11 | E | 909 | 868 | 93.77 | |||
| 11 | E | 909 | 868 | 93.77 | |||
| 12 | E | 492 | 470 | 18.38 | |||
| 12 | E | 492 | 470 | 18.38 |
| A | B | C |
|---|---|---|
| 1.75540 | 0.28131 | 0.28131 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.393 |
| C2 | 0.000 | 0.000 | -1.578 |
| H3 | 0.000 | 1.459 | 0.929 |
| H4 | -1.264 | -0.730 | 0.929 |
| H5 | 1.264 | -0.730 | 0.929 |
| H6 | 0.000 | -1.023 | -1.968 |
| H7 | -0.886 | 0.511 | -1.968 |
| H8 | 0.886 | 0.511 | -1.968 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9718 | 1.5546 | 1.5546 | 1.5546 | 2.5733 | 2.5733 | 2.5733 | C2 | 1.9718 | 2.9014 | 2.9014 | 2.9014 | 1.0946 | 1.0946 | 1.0946 | H3 | 1.5546 | 2.9014 | 2.5277 | 2.5277 | 3.8151 | 3.1743 | 3.1743 | H4 | 1.5546 | 2.9014 | 2.5277 | 2.5277 | 3.1743 | 3.1743 | 3.8151 | H5 | 1.5546 | 2.9014 | 2.5277 | 2.5277 | 3.1743 | 3.8151 | 3.1743 | H6 | 2.5733 | 1.0946 | 3.8151 | 3.1743 | 3.1743 | 1.7718 | 1.7718 | H7 | 2.5733 | 1.0946 | 3.1743 | 3.1743 | 3.8151 | 1.7718 | 1.7718 | H8 | 2.5733 | 1.0946 | 3.1743 | 3.8151 | 3.1743 | 1.7718 | 1.7718 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.841 | Ge1 | C2 | H7 | 110.841 | |
| Ge1 | C2 | H8 | 110.841 | C2 | Ge1 | H3 | 110.160 | |
| C2 | Ge1 | H4 | 110.160 | C2 | Ge1 | H5 | 110.160 | |
| H3 | Ge1 | H4 | 108.774 | H3 | Ge1 | H5 | 108.774 | |
| H4 | Ge1 | H5 | 108.774 | H6 | C2 | H7 | 108.067 | |
| H6 | C2 | H8 | 108.067 | H7 | C2 | H8 | 108.067 |