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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 | -2117.006635 |
| Energy at 298.15K | -2117.012914 |
| HF Energy | -2116.687594 |
| Nuclear repulsion energy | 119.285962 |
| 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 | 3069 | 2908 | 10.87 | |||
| 2 | A1 | 2163 | 2049 | 63.21 | |||
| 3 | A1 | 1287 | 1219 | 1.11 | |||
| 4 | A1 | 864 | 818 | 175.65 | |||
| 5 | A1 | 605 | 573 | 19.60 | |||
| 6 | A2 | 174 | 165 | 0.00 | |||
| 7 | E | 3166 | 2999 | 8.86 | |||
| 7 | E | 3166 | 2999 | 8.86 | |||
| 8 | E | 2155 | 2042 | 143.97 | |||
| 8 | E | 2155 | 2042 | 143.97 | |||
| 9 | E | 1467 | 1389 | 1.95 | |||
| 9 | E | 1467 | 1389 | 1.95 | |||
| 10 | E | 914 | 866 | 14.82 | |||
| 10 | E | 914 | 866 | 14.82 | |||
| 11 | E | 857 | 812 | 77.66 | |||
| 11 | E | 857 | 812 | 77.66 | |||
| 12 | E | 493 | 467 | 14.84 | |||
| 12 | E | 493 | 467 | 14.84 |
| A | B | C |
|---|---|---|
| 1.76793 | 0.28296 | 0.28296 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.392 |
| C2 | 0.000 | 0.000 | -1.575 |
| H3 | 0.000 | 1.443 | 0.929 |
| H4 | -1.250 | -0.722 | 0.929 |
| H5 | 1.250 | -0.722 | 0.929 |
| H6 | 0.000 | -1.034 | -1.961 |
| H7 | -0.896 | 0.517 | -1.961 |
| H8 | 0.896 | 0.517 | -1.961 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9664 | 1.5401 | 1.5401 | 1.5401 | 2.5699 | 2.5699 | 2.5699 | C2 | 1.9664 | 2.8897 | 2.8897 | 2.8897 | 1.1042 | 1.1042 | 1.1042 | H3 | 1.5401 | 2.8897 | 2.5002 | 2.5002 | 3.8064 | 3.1637 | 3.1637 | H4 | 1.5401 | 2.8897 | 2.5002 | 2.5002 | 3.1637 | 3.1637 | 3.8064 | H5 | 1.5401 | 2.8897 | 2.5002 | 2.5002 | 3.1637 | 3.8064 | 3.1637 | H6 | 2.5699 | 1.1042 | 3.8064 | 3.1637 | 3.1637 | 1.7918 | 1.7918 | H7 | 2.5699 | 1.1042 | 3.1637 | 3.1637 | 3.8064 | 1.7918 | 1.7918 | H8 | 2.5699 | 1.1042 | 3.1637 | 3.8064 | 3.1637 | 1.7918 | 1.7918 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.463 | Ge1 | C2 | H7 | 110.463 | |
| Ge1 | C2 | H8 | 110.463 | C2 | Ge1 | H3 | 110.404 | |
| C2 | Ge1 | H4 | 110.404 | C2 | Ge1 | H5 | 110.404 | |
| H3 | Ge1 | H4 | 108.523 | H3 | Ge1 | H5 | 108.523 | |
| H4 | Ge1 | H5 | 108.523 | H6 | C2 | H7 | 108.461 | |
| H6 | C2 | H8 | 108.461 | H7 | C2 | H8 | 108.461 |