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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 | -2117.373302 |
| Energy at 298.15K | -2117.379610 |
| HF Energy | -2116.686690 |
| Nuclear repulsion energy | 120.519354 |
| 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 | 3096 | 2937 | 6.76 | |||
| 2 | A1 | 2221 | 2107 | 64.85 | |||
| 3 | A1 | 1304 | 1237 | 3.48 | |||
| 4 | A1 | 875 | 830 | 174.67 | |||
| 5 | A1 | 618 | 586 | 20.52 | |||
| 6 | A2 | 163 | 154 | 0.00 | |||
| 7 | E | 3197 | 3033 | 6.74 | |||
| 7 | E | 3197 | 3033 | 6.74 | |||
| 8 | E | 2218 | 2104 | 149.14 | |||
| 8 | E | 2218 | 2104 | 149.14 | |||
| 9 | E | 1488 | 1411 | 3.11 | |||
| 9 | E | 1488 | 1411 | 3.11 | |||
| 10 | E | 937 | 889 | 16.00 | |||
| 10 | E | 937 | 889 | 16.00 | |||
| 11 | E | 871 | 826 | 75.40 | |||
| 11 | E | 871 | 826 | 75.40 | |||
| 12 | E | 502 | 476 | 16.66 | |||
| 12 | E | 502 | 476 | 16.66 |
| A | B | C |
|---|---|---|
| 1.80891 | 0.28846 | 0.28846 |
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 | -1.560 |
| H3 | 0.000 | 1.426 | 0.919 |
| H4 | -1.235 | -0.713 | 0.919 |
| H5 | 1.235 | -0.713 | 0.919 |
| H6 | 0.000 | -1.024 | -1.940 |
| H7 | -0.887 | 0.512 | -1.940 |
| H8 | 0.887 | 0.512 | -1.940 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9487 | 1.5220 | 1.5220 | 1.5220 | 2.5432 | 2.5432 | 2.5432 | C2 | 1.9487 | 2.8608 | 2.8608 | 2.8608 | 1.0917 | 1.0917 | 1.0917 | H3 | 1.5220 | 2.8608 | 2.4704 | 2.4704 | 3.7654 | 3.1301 | 3.1301 | H4 | 1.5220 | 2.8608 | 2.4704 | 2.4704 | 3.1301 | 3.1301 | 3.7654 | H5 | 1.5220 | 2.8608 | 2.4704 | 2.4704 | 3.1301 | 3.7654 | 3.1301 | H6 | 2.5432 | 1.0917 | 3.7654 | 3.1301 | 3.1301 | 1.7731 | 1.7731 | H7 | 2.5432 | 1.0917 | 3.1301 | 3.1301 | 3.7654 | 1.7731 | 1.7731 | H8 | 2.5432 | 1.0917 | 3.1301 | 3.7654 | 3.1301 | 1.7731 | 1.7731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.332 | Ge1 | C2 | H7 | 110.332 | |
| Ge1 | C2 | H8 | 110.332 | C2 | Ge1 | H3 | 110.428 | |
| C2 | Ge1 | H4 | 110.428 | C2 | Ge1 | H5 | 110.428 | |
| H3 | Ge1 | H4 | 108.498 | H3 | Ge1 | H5 | 108.498 | |
| H4 | Ge1 | H5 | 108.498 | H6 | C2 | H7 | 108.597 | |
| H6 | C2 | H8 | 108.597 | H7 | C2 | H8 | 108.597 |