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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2114.925095 |
| Energy at 298.15K | -2114.931448 |
| HF Energy | -2114.631826 |
| Nuclear repulsion energy | 121.301656 |
| 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 | 3134 | 2943 | 9.29 | |||
| 2 | A1 | 2306 | 2165 | 70.57 | |||
| 3 | A1 | 1331 | 1250 | 6.89 | |||
| 4 | A1 | 875 | 821 | 158.47 | |||
| 5 | A1 | 649 | 609 | 20.64 | |||
| 6 | A2 | 186 | 174 | 0.00 | |||
| 7 | E | 3245 | 3047 | 6.67 | |||
| 7 | E | 3245 | 3047 | 6.67 | |||
| 8 | E | 2308 | 2168 | 152.39 | |||
| 8 | E | 2308 | 2168 | 152.39 | |||
| 9 | E | 1513 | 1421 | 3.32 | |||
| 9 | E | 1513 | 1421 | 3.32 | |||
| 10 | E | 938 | 881 | 9.61 | |||
| 10 | E | 938 | 881 | 9.61 | |||
| 11 | E | 872 | 819 | 72.25 | |||
| 11 | E | 872 | 819 | 72.25 | |||
| 12 | E | 502 | 471 | 16.24 | |||
| 12 | E | 502 | 471 | 16.24 |
| A | B | C |
|---|---|---|
| 1.80855 | 0.29448 | 0.29448 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.383 |
| C2 | 0.000 | 0.000 | -1.542 |
| H3 | 0.000 | 1.429 | 0.921 |
| H4 | -1.238 | -0.715 | 0.921 |
| H5 | 1.238 | -0.715 | 0.921 |
| H6 | 0.000 | -1.020 | -1.919 |
| H7 | -0.883 | 0.510 | -1.919 |
| H8 | 0.883 | 0.510 | -1.919 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9251 | 1.5272 | 1.5272 | 1.5272 | 2.5181 | 2.5181 | 2.5181 | C2 | 1.9251 | 2.8480 | 2.8480 | 2.8480 | 1.0875 | 1.0875 | 1.0875 | H3 | 1.5272 | 2.8480 | 2.4753 | 2.4753 | 3.7507 | 3.1135 | 3.1135 | H4 | 1.5272 | 2.8480 | 2.4753 | 2.4753 | 3.1135 | 3.1135 | 3.7507 | H5 | 1.5272 | 2.8480 | 2.4753 | 2.4753 | 3.1135 | 3.7507 | 3.1135 | H6 | 2.5181 | 1.0875 | 3.7507 | 3.1135 | 3.1135 | 1.7668 | 1.7668 | H7 | 2.5181 | 1.0875 | 3.1135 | 3.1135 | 3.7507 | 1.7668 | 1.7668 | H8 | 2.5181 | 1.0875 | 3.1135 | 3.7507 | 3.1135 | 1.7668 | 1.7668 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.288 | Ge1 | C2 | H7 | 110.288 | |
| Ge1 | C2 | H8 | 110.288 | C2 | Ge1 | H3 | 110.642 | |
| C2 | Ge1 | H4 | 110.642 | C2 | Ge1 | H5 | 110.642 | |
| H3 | Ge1 | H4 | 108.276 | H3 | Ge1 | H5 | 108.276 | |
| H4 | Ge1 | H5 | 108.276 | H6 | C2 | H7 | 108.642 | |
| H6 | C2 | H8 | 108.642 | H7 | C2 | H8 | 108.642 |