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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 | -2106.668249 |
| Energy at 298.15K | -2106.674518 |
| HF Energy | -2106.480918 |
| Nuclear repulsion energy | 118.331389 |
| 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 | 3031 | 2937 | 9.95 | |||
| 2 | A1 | 2002 | 1940 | 61.97 | |||
| 3 | A1 | 1395 | 1352 | 7.66 | |||
| 4 | A1 | 851 | 825 | 214.79 | |||
| 5 | A1 | 620 | 601 | 13.00 | |||
| 6 | A2 | 167 | 162 | 0.00 | |||
| 7 | E | 3102 | 3006 | 11.93 | |||
| 7 | E | 3102 | 3006 | 11.93 | |||
| 8 | E | 1990 | 1929 | 158.03 | |||
| 8 | E | 1990 | 1929 | 158.03 | |||
| 9 | E | 1534 | 1487 | 4.82 | |||
| 9 | E | 1534 | 1487 | 4.82 | |||
| 10 | E | 916 | 888 | 47.55 | |||
| 10 | E | 916 | 888 | 47.55 | |||
| 11 | E | 878 | 851 | 74.28 | |||
| 11 | E | 878 | 851 | 74.28 | |||
| 12 | E | 482 | 467 | 16.95 | |||
| 12 | E | 482 | 467 | 16.95 |
| A | B | C |
|---|---|---|
| 1.73575 | 0.27910 | 0.27910 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.395 |
| C2 | 0.000 | 0.000 | -1.584 |
| H3 | 0.000 | 1.469 | 0.934 |
| H4 | -1.272 | -0.735 | 0.934 |
| H5 | 1.272 | -0.735 | 0.934 |
| H6 | 0.000 | -1.027 | -1.976 |
| H7 | -0.889 | 0.513 | -1.976 |
| H8 | 0.889 | 0.513 | -1.976 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9790 | 1.5647 | 1.5647 | 1.5647 | 2.5835 | 2.5835 | 2.5835 | C2 | 1.9790 | 2.9150 | 2.9150 | 2.9150 | 1.0989 | 1.0989 | 1.0989 | H3 | 1.5647 | 2.9150 | 2.5444 | 2.5444 | 3.8333 | 3.1889 | 3.1889 | H4 | 1.5647 | 2.9150 | 2.5444 | 2.5444 | 3.1889 | 3.1889 | 3.8333 | H5 | 1.5647 | 2.9150 | 2.5444 | 2.5444 | 3.1889 | 3.8333 | 3.1889 | H6 | 2.5835 | 1.0989 | 3.8333 | 3.1889 | 3.1889 | 1.7783 | 1.7783 | H7 | 2.5835 | 1.0989 | 3.1889 | 3.1889 | 3.8333 | 1.7783 | 1.7783 | H8 | 2.5835 | 1.0989 | 3.1889 | 3.8333 | 3.1889 | 1.7783 | 1.7783 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.881 | Ge1 | C2 | H7 | 110.881 | |
| Ge1 | C2 | H8 | 110.881 | C2 | Ge1 | H3 | 110.141 | |
| C2 | Ge1 | H4 | 110.141 | C2 | Ge1 | H5 | 110.141 | |
| H3 | Ge1 | H4 | 108.793 | H3 | Ge1 | H5 | 108.793 | |
| H4 | Ge1 | H5 | 108.793 | H6 | C2 | H7 | 108.025 | |
| H6 | C2 | H8 | 108.025 | H7 | C2 | H8 | 108.025 |