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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 | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -330.569008 |
| Energy at 298.15K | -330.563774 |
| HF Energy | -330.298457 |
| Nuclear repulsion energy | 62.505562 |
| 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 | 3021 | 2908 | ||||
| 2 | A1 | 2201 | 2119 | ||||
| 3 | A1 | 1345 | 1295 | ||||
| 4 | A1 | 946 | 911 | ||||
| 5 | A1 | 708 | 681 | ||||
| 6 | A2 | 182 | 175 | ||||
| 7 | E | 3101 | 2986 | ||||
| 7 | E | 3101 | 2986 | ||||
| 8 | E | 2201 | 2119 | ||||
| 8 | E | 2201 | 2119 | ||||
| 9 | E | 1492 | 1436 | ||||
| 9 | E | 1491 | 1436 | ||||
| 10 | E | 957 | 922 | ||||
| 10 | E | 957 | 922 | ||||
| 11 | E | 909 | 875 | ||||
| 11 | E | 909 | 875 | ||||
| 12 | E | 525 | 505 | ||||
| 12 | E | 524 | 505 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.246 |
| Si2 | 0.000 | 0.000 | 0.638 |
| H3 | 0.000 | -1.023 | -1.644 |
| H4 | -0.886 | 0.511 | -1.644 |
| H5 | 0.886 | 0.511 | -1.644 |
| H6 | 0.000 | 1.397 | 1.159 |
| H7 | -1.210 | -0.699 | 1.159 |
| H8 | 1.210 | -0.699 | 1.159 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8840 | 1.0975 | 1.0975 | 1.0975 | 2.7815 | 2.7815 | 2.7815 | Si2 | 1.8840 | 2.5009 | 2.5009 | 2.5009 | 1.4911 | 1.4911 | 1.4911 | H3 | 1.0975 | 2.5009 | 1.7715 | 1.7715 | 3.7033 | 3.0705 | 3.0705 | H4 | 1.0975 | 2.5009 | 1.7715 | 1.7715 | 3.0705 | 3.0705 | 3.7033 | H5 | 1.0975 | 2.5009 | 1.7715 | 1.7715 | 3.0705 | 3.7033 | 3.0705 | H6 | 2.7815 | 1.4911 | 3.7033 | 3.0705 | 3.0705 | 2.4197 | 2.4197 | H7 | 2.7815 | 1.4911 | 3.0705 | 3.0705 | 3.7033 | 2.4197 | 2.4197 | H8 | 2.7815 | 1.4911 | 3.0705 | 3.7033 | 3.0705 | 2.4197 | 2.4197 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.459 | C1 | Si2 | H7 | 110.459 | |
| C1 | Si2 | H8 | 110.459 | Si2 | C1 | H3 | 111.273 | |
| Si2 | C1 | H4 | 111.273 | Si2 | C1 | H5 | 111.273 | |
| H3 | C1 | H4 | 107.611 | H3 | C1 | H5 | 107.611 | |
| H4 | C1 | H5 | 107.611 | H6 | Si2 | H7 | 108.465 | |
| H6 | Si2 | H8 | 108.465 | H7 | Si2 | H8 | 108.465 |
Electronic state