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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 | -2115.166022 |
| Energy at 298.15K | -2115.172329 |
| HF Energy | -2114.838579 |
| Nuclear repulsion energy | 120.118872 |
| 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 | 3093 | 2930 | 3.85 | |||
| 2 | A1 | 2221 | 2105 | 64.70 | |||
| 3 | A1 | 1309 | 1240 | 2.95 | |||
| 4 | A1 | 864 | 818 | 158.41 | |||
| 5 | A1 | 649 | 615 | 21.00 | |||
| 6 | A2 | 177 | 168 | 0.00 | |||
| 7 | E | 3181 | 3013 | 6.36 | |||
| 7 | E | 3181 | 3013 | 6.36 | |||
| 8 | E | 2212 | 2095 | 145.03 | |||
| 8 | E | 2212 | 2095 | 145.03 | |||
| 9 | E | 1503 | 1424 | 1.39 | |||
| 9 | E | 1503 | 1424 | 1.39 | |||
| 10 | E | 917 | 869 | 11.88 | |||
| 10 | E | 917 | 869 | 11.88 | |||
| 11 | E | 862 | 817 | 80.05 | |||
| 11 | E | 862 | 817 | 80.05 | |||
| 12 | E | 492 | 466 | 13.42 | |||
| 12 | E | 492 | 466 | 13.42 |
| A | B | C |
|---|---|---|
| 1.79893 | 0.28685 | 0.28685 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.389 |
| C2 | 0.000 | 0.000 | -1.564 |
| H3 | 0.000 | 1.433 | 0.928 |
| H4 | -1.241 | -0.716 | 0.928 |
| H5 | 1.241 | -0.716 | 0.928 |
| H6 | 0.000 | -1.021 | -1.951 |
| H7 | -0.884 | 0.510 | -1.951 |
| H8 | 0.884 | 0.510 | -1.951 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9527 | 1.5309 | 1.5309 | 1.5309 | 2.5527 | 2.5527 | 2.5527 | C2 | 1.9527 | 2.8741 | 2.8741 | 2.8741 | 1.0917 | 1.0917 | 1.0917 | H3 | 1.5309 | 2.8741 | 2.4819 | 2.4819 | 3.7824 | 3.1493 | 3.1493 | H4 | 1.5309 | 2.8741 | 2.4819 | 2.4819 | 3.1493 | 3.1493 | 3.7824 | H5 | 1.5309 | 2.8741 | 2.4819 | 2.4819 | 3.1493 | 3.7824 | 3.1493 | H6 | 2.5527 | 1.0917 | 3.7824 | 3.1493 | 3.1493 | 1.7682 | 1.7682 | H7 | 2.5527 | 1.0917 | 3.1493 | 3.1493 | 3.7824 | 1.7682 | 1.7682 | H8 | 2.5527 | 1.0917 | 3.1493 | 3.7824 | 3.1493 | 1.7682 | 1.7682 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.762 | Ge1 | C2 | H7 | 110.762 | |
| Ge1 | C2 | H8 | 110.762 | C2 | Ge1 | H3 | 110.606 | |
| C2 | Ge1 | H4 | 110.606 | C2 | Ge1 | H5 | 110.606 | |
| H3 | Ge1 | H4 | 108.313 | H3 | Ge1 | H5 | 108.313 | |
| H4 | Ge1 | H5 | 108.313 | H6 | C2 | H7 | 108.150 | |
| H6 | C2 | H8 | 108.150 | H7 | C2 | H8 | 108.150 |