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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2114.839556 |
| Energy at 298.15K | -2114.845825 |
| HF Energy | -2114.591026 |
| Nuclear repulsion energy | 119.379052 |
| 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 | 3090 | 2925 | 6.98 | |||
| 2 | A1 | 2024 | 1916 | 57.13 | |||
| 3 | A1 | 1356 | 1283 | 2.22 | |||
| 4 | A1 | 830 | 786 | 128.93 | |||
| 5 | A1 | 632 | 598 | 16.41 | |||
| 6 | A2 | 177 | 168 | 0.00 | |||
| 7 | E | 3182 | 3011 | 7.54 | |||
| 7 | E | 3182 | 3011 | 7.54 | |||
| 8 | E | 2039 | 1930 | 125.27 | |||
| 8 | E | 2039 | 1930 | 125.27 | |||
| 9 | E | 1527 | 1446 | 2.53 | |||
| 9 | E | 1527 | 1446 | 2.53 | |||
| 10 | E | 912 | 864 | 8.49 | |||
| 10 | E | 912 | 864 | 8.49 | |||
| 11 | E | 865 | 819 | 70.61 | |||
| 11 | E | 865 | 819 | 70.61 | |||
| 12 | E | 491 | 465 | 15.30 | |||
| 12 | E | 491 | 465 | 15.30 |
| A | B | C |
|---|---|---|
| 1.75111 | 0.28580 | 0.28580 |
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 | -1.567 |
| H3 | 0.000 | 1.461 | 0.942 |
| H4 | -1.265 | -0.730 | 0.942 |
| H5 | 1.265 | -0.730 | 0.942 |
| H6 | 0.000 | -1.026 | -1.951 |
| H7 | -0.888 | 0.513 | -1.951 |
| H8 | 0.888 | 0.513 | -1.951 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9551 | 1.5619 | 1.5619 | 1.5619 | 2.5540 | 2.5540 | 2.5540 | C2 | 1.9551 | 2.9027 | 2.9027 | 2.9027 | 1.0952 | 1.0952 | 1.0952 | H3 | 1.5619 | 2.9027 | 2.5298 | 2.5298 | 3.8140 | 3.1705 | 3.1705 | H4 | 1.5619 | 2.9027 | 2.5298 | 2.5298 | 3.1705 | 3.1705 | 3.8140 | H5 | 1.5619 | 2.9027 | 2.5298 | 2.5298 | 3.1705 | 3.8140 | 3.1705 | H6 | 2.5540 | 1.0952 | 3.8140 | 3.1705 | 3.1705 | 1.7766 | 1.7766 | H7 | 2.5540 | 1.0952 | 3.1705 | 3.1705 | 3.8140 | 1.7766 | 1.7766 | H8 | 2.5540 | 1.0952 | 3.1705 | 3.8140 | 3.1705 | 1.7766 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.515 | Ge1 | C2 | H7 | 110.515 | |
| Ge1 | C2 | H8 | 110.515 | C2 | Ge1 | H3 | 110.747 | |
| C2 | Ge1 | H4 | 110.747 | C2 | Ge1 | H5 | 110.747 | |
| H3 | Ge1 | H4 | 108.166 | H3 | Ge1 | H5 | 108.166 | |
| H4 | Ge1 | H5 | 108.166 | H6 | C2 | H7 | 108.408 | |
| H6 | C2 | H8 | 108.408 | H7 | C2 | H8 | 108.407 |