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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 | -2116.941677 |
| Energy at 298.15K | -2116.947875 |
| HF Energy | -2116.674888 |
| Nuclear repulsion energy | 119.044911 |
| 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 | 3044 | 2914 | 11.47 | |||
| 2 | A1 | 2075 | 1986 | 62.72 | |||
| 3 | A1 | 1331 | 1274 | 3.85 | |||
| 4 | A1 | 822 | 787 | 147.48 | |||
| 5 | A1 | 606 | 580 | 18.91 | |||
| 6 | A2 | 155 | 148 | 0.00 | |||
| 7 | E | 3129 | 2996 | 11.28 | |||
| 7 | E | 3129 | 2996 | 11.28 | |||
| 8 | E | 2068 | 1980 | 139.28 | |||
| 8 | E | 2068 | 1980 | 139.28 | |||
| 9 | E | 1502 | 1438 | 4.64 | |||
| 9 | E | 1502 | 1438 | 4.64 | |||
| 10 | E | 885 | 848 | 3.65 | |||
| 10 | E | 885 | 848 | 3.65 | |||
| 11 | E | 843 | 807 | 79.42 | |||
| 11 | E | 843 | 807 | 79.42 | |||
| 12 | E | 487 | 467 | 16.90 | |||
| 12 | E | 487 | 467 | 16.90 |
| A | B | C |
|---|---|---|
| 1.75735 | 0.28268 | 0.28268 |
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 | -1.575 |
| H3 | 0.000 | 1.457 | 0.937 |
| H4 | -1.262 | -0.728 | 0.937 |
| H5 | 1.262 | -0.728 | 0.937 |
| H6 | 0.000 | -1.025 | -1.961 |
| H7 | -0.887 | 0.512 | -1.961 |
| H8 | 0.887 | 0.512 | -1.961 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9661 | 1.5559 | 1.5559 | 1.5559 | 2.5659 | 2.5659 | 2.5659 | C2 | 1.9661 | 2.9039 | 2.9039 | 2.9039 | 1.0951 | 1.0951 | 1.0951 | H3 | 1.5559 | 2.9039 | 2.5236 | 2.5236 | 3.8156 | 3.1749 | 3.1749 | H4 | 1.5559 | 2.9039 | 2.5236 | 2.5236 | 3.1749 | 3.1749 | 3.8156 | H5 | 1.5559 | 2.9039 | 2.5236 | 2.5236 | 3.1749 | 3.8156 | 3.1749 | H6 | 2.5659 | 1.0951 | 3.8156 | 3.1749 | 3.1749 | 1.7748 | 1.7748 | H7 | 2.5659 | 1.0951 | 3.1749 | 3.1749 | 3.8156 | 1.7748 | 1.7748 | H8 | 2.5659 | 1.0951 | 3.1749 | 3.8156 | 3.1749 | 1.7748 | 1.7748 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.660 | Ge1 | C2 | H7 | 110.660 | |
| Ge1 | C2 | H8 | 110.660 | C2 | Ge1 | H3 | 110.539 | |
| C2 | Ge1 | H4 | 110.539 | C2 | Ge1 | H5 | 110.539 | |
| H3 | Ge1 | H4 | 108.382 | H3 | Ge1 | H5 | 108.382 | |
| H4 | Ge1 | H5 | 108.382 | H6 | C2 | H7 | 108.257 | |
| H6 | C2 | H8 | 108.257 | H7 | C2 | H8 | 108.256 |