| |
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 | -2117.317736 |
| Energy at 298.15K | -2117.324007 |
| HF Energy | -2116.675236 |
| Nuclear repulsion energy | 120.075213 |
| 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 | 2928 | 7.29 | |||
| 2 | A1 | 2152 | 2038 | 64.43 | |||
| 3 | A1 | 1335 | 1264 | 6.22 | |||
| 4 | A1 | 849 | 804 | 150.26 | |||
| 5 | A1 | 617 | 584 | 20.61 | |||
| 6 | A2 | 161 | 153 | 0.00 | |||
| 7 | E | 3191 | 3022 | 6.54 | |||
| 7 | E | 3191 | 3022 | 6.54 | |||
| 8 | E | 2150 | 2036 | 145.18 | |||
| 8 | E | 2150 | 2036 | 145.18 | |||
| 9 | E | 1512 | 1432 | 5.31 | |||
| 9 | E | 1512 | 1432 | 5.31 | |||
| 10 | E | 913 | 865 | 0.34 | |||
| 10 | E | 913 | 865 | 0.34 | |||
| 11 | E | 866 | 820 | 86.56 | |||
| 11 | E | 866 | 820 | 86.56 | |||
| 12 | E | 499 | 472 | 16.17 | |||
| 12 | E | 499 | 472 | 16.17 |
| A | B | C |
|---|---|---|
| 1.78767 | 0.28743 | 0.28743 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.388 |
| C2 | 0.000 | 0.000 | -1.562 |
| H3 | 0.000 | 1.441 | 0.928 |
| H4 | -1.248 | -0.720 | 0.928 |
| H5 | 1.248 | -0.720 | 0.928 |
| H6 | 0.000 | -1.021 | -1.945 |
| H7 | -0.884 | 0.511 | -1.945 |
| H8 | 0.884 | 0.511 | -1.945 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9499 | 1.5386 | 1.5386 | 1.5386 | 2.5471 | 2.5471 | 2.5471 | C2 | 1.9499 | 2.8764 | 2.8764 | 2.8764 | 1.0909 | 1.0909 | 1.0909 | H3 | 1.5386 | 2.8764 | 2.4955 | 2.4955 | 3.7837 | 3.1468 | 3.1468 | H4 | 1.5386 | 2.8764 | 2.4955 | 2.4955 | 3.1468 | 3.1468 | 3.7837 | H5 | 1.5386 | 2.8764 | 2.4955 | 2.4955 | 3.1468 | 3.7837 | 3.1468 | H6 | 2.5471 | 1.0909 | 3.7837 | 3.1468 | 3.1468 | 1.7689 | 1.7689 | H7 | 2.5471 | 1.0909 | 3.1468 | 3.1468 | 3.7837 | 1.7689 | 1.7689 | H8 | 2.5471 | 1.0909 | 3.1468 | 3.7837 | 3.1468 | 1.7689 | 1.7689 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.582 | Ge1 | C2 | H7 | 110.582 | |
| Ge1 | C2 | H8 | 110.582 | C2 | Ge1 | H3 | 110.536 | |
| C2 | Ge1 | H4 | 110.536 | C2 | Ge1 | H5 | 110.536 | |
| H3 | Ge1 | H4 | 108.386 | H3 | Ge1 | H5 | 108.386 | |
| H4 | Ge1 | H5 | 108.386 | H6 | C2 | H7 | 108.338 | |
| H6 | C2 | H8 | 108.338 | H7 | C2 | H8 | 108.338 |