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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 | -2114.848143 |
| Energy at 298.15K | -2114.854384 |
| HF Energy | -2114.590840 |
| Nuclear repulsion energy | 119.178845 |
| 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 | 3064 | 2948 | ||||
| 2 | A1 | 2007 | 1931 | ||||
| 3 | A1 | 1344 | 1293 | ||||
| 4 | A1 | 822 | 791 | ||||
| 5 | A1 | 624 | 601 | ||||
| 6 | A2 | 176 | 170 | ||||
| 7 | E | 3154 | 3034 | ||||
| 7 | E | 3153 | 3034 | ||||
| 8 | E | 2022 | 1945 | ||||
| 8 | E | 2022 | 1945 | ||||
| 9 | E | 1518 | 1461 | ||||
| 9 | E | 1518 | 1461 | ||||
| 10 | E | 905 | 871 | ||||
| 10 | E | 905 | 871 | ||||
| 11 | E | 857 | 825 | ||||
| 11 | E | 857 | 825 | ||||
| 12 | E | 485 | 466 | ||||
| 12 | E | 485 | 466 |
| A | B | C |
|---|---|---|
| 1.74649 | 0.28478 | 0.28478 |
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 | -1.568 |
| H3 | 0.000 | 1.462 | 0.945 |
| H4 | -1.266 | -0.731 | 0.945 |
| H5 | 1.266 | -0.731 | 0.945 |
| H6 | 0.000 | -1.028 | -1.951 |
| H7 | -0.890 | 0.514 | -1.951 |
| H8 | 0.890 | 0.514 | -1.951 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9567 | 1.5641 | 1.5641 | 1.5641 | 2.5554 | 2.5554 | 2.5554 | C2 | 1.9567 | 2.9077 | 2.9077 | 2.9077 | 1.0967 | 1.0967 | 1.0967 | H3 | 1.5641 | 2.9077 | 2.5316 | 2.5316 | 3.8192 | 3.1749 | 3.1749 | H4 | 1.5641 | 2.9077 | 2.5316 | 2.5316 | 3.1749 | 3.1749 | 3.8192 | H5 | 1.5641 | 2.9077 | 2.5316 | 2.5316 | 3.1749 | 3.8192 | 3.1749 | H6 | 2.5554 | 1.0967 | 3.8192 | 3.1749 | 3.1749 | 1.7799 | 1.7799 | H7 | 2.5554 | 1.0967 | 3.1749 | 3.1749 | 3.8192 | 1.7799 | 1.7799 | H8 | 2.5554 | 1.0967 | 3.1749 | 3.8192 | 3.1749 | 1.7799 | 1.7799 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.437 | Ge1 | C2 | H7 | 110.437 | |
| Ge1 | C2 | H8 | 110.437 | C2 | Ge1 | H3 | 110.856 | |
| C2 | Ge1 | H4 | 110.856 | C2 | Ge1 | H5 | 110.856 | |
| H3 | Ge1 | H4 | 108.052 | H3 | Ge1 | H5 | 108.052 | |
| H4 | Ge1 | H5 | 108.052 | H6 | C2 | H7 | 108.489 | |
| H6 | C2 | H8 | 108.489 | H7 | C2 | H8 | 108.489 |