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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 | -45.132033 |
| Energy at 298.15K | -45.138264 |
| HF Energy | -44.986540 |
| Nuclear repulsion energy | 27.630119 |
| 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 | 2926 | 24.35 | |||
| 2 | A1 | 2078 | 2006 | 95.23 | |||
| 3 | A1 | 1363 | 1316 | 14.09 | |||
| 4 | A1 | 857 | 828 | 208.79 | |||
| 5 | A1 | 584 | 564 | 20.21 | |||
| 6 | A2 | 152 | 147 | 0.00 | |||
| 7 | E | 3142 | 3033 | 21.38 | |||
| 7 | E | 3142 | 3033 | 21.38 | |||
| 8 | E | 2073 | 2001 | 230.58 | |||
| 8 | E | 2073 | 2001 | 230.58 | |||
| 9 | E | 1500 | 1448 | 5.78 | |||
| 9 | E | 1500 | 1448 | 5.78 | |||
| 10 | E | 923 | 891 | 0.79 | |||
| 10 | E | 923 | 891 | 0.79 | |||
| 11 | E | 891 | 860 | 118.87 | |||
| 11 | E | 891 | 860 | 118.87 | |||
| 12 | E | 489 | 472 | 13.81 | |||
| 12 | E | 489 | 472 | 13.81 |
| A | B | C |
|---|---|---|
| 1.73583 | 0.27315 | 0.27315 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.400 |
| C2 | 0.000 | 0.000 | -1.606 |
| H3 | 0.000 | 1.464 | 0.938 |
| H4 | -1.268 | -0.732 | 0.938 |
| H5 | 1.268 | -0.732 | 0.938 |
| H6 | 0.000 | -1.034 | -1.992 |
| H7 | -0.896 | 0.517 | -1.992 |
| H8 | 0.896 | 0.517 | -1.992 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 2.0054 | 1.5597 | 1.5597 | 1.5597 | 2.6057 | 2.6057 | 2.6057 | C2 | 2.0054 | 2.9350 | 2.9350 | 2.9350 | 1.1039 | 1.1039 | 1.1039 | H3 | 1.5597 | 2.9350 | 2.5353 | 2.5353 | 3.8504 | 3.2070 | 3.2070 | H4 | 1.5597 | 2.9350 | 2.5353 | 2.5353 | 3.2070 | 3.2070 | 3.8504 | H5 | 1.5597 | 2.9350 | 2.5353 | 2.5353 | 3.2070 | 3.8504 | 3.2070 | H6 | 2.6057 | 1.1039 | 3.8504 | 3.2070 | 3.2070 | 1.7912 | 1.7912 | H7 | 2.6057 | 1.1039 | 3.2070 | 3.2070 | 3.8504 | 1.7912 | 1.7912 | H8 | 2.6057 | 1.1039 | 3.2070 | 3.8504 | 3.2070 | 1.7912 | 1.7912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.483 | Ge1 | C2 | H7 | 110.483 | |
| Ge1 | C2 | H8 | 110.483 | C2 | Ge1 | H3 | 110.200 | |
| C2 | Ge1 | H4 | 110.200 | C2 | Ge1 | H5 | 110.200 | |
| H3 | Ge1 | H4 | 108.733 | H3 | Ge1 | H5 | 108.733 | |
| H4 | Ge1 | H5 | 108.733 | H6 | C2 | H7 | 108.441 | |
| H6 | C2 | H8 | 108.441 | H7 | C2 | H8 | 108.441 |