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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 | -330.522006 |
| Energy at 298.15K | -330.516773 |
| HF Energy | -330.271940 |
| Nuclear repulsion energy | 62.432734 |
| 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 | 3071 | 2900 | ||||
| 2 | A1 | 2255 | 2130 | ||||
| 3 | A1 | 1372 | 1295 | ||||
| 4 | A1 | 957 | 904 | ||||
| 5 | A1 | 709 | 669 | ||||
| 6 | A2 | 196 | 185 | ||||
| 7 | E | 3154 | 2979 | ||||
| 7 | E | 3154 | 2979 | ||||
| 8 | E | 2260 | 2134 | ||||
| 8 | E | 2260 | 2134 | ||||
| 9 | E | 1516 | 1431 | ||||
| 9 | E | 1516 | 1431 | ||||
| 10 | E | 969 | 915 | ||||
| 10 | E | 969 | 915 | ||||
| 11 | E | 925 | 874 | ||||
| 11 | E | 925 | 874 | ||||
| 12 | E | 531 | 502 | ||||
| 12 | E | 531 | 502 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.249 |
| Si2 | 0.000 | 0.000 | 0.638 |
| H3 | 0.000 | -1.023 | -1.644 |
| H4 | -0.886 | 0.512 | -1.644 |
| H5 | 0.886 | 0.512 | -1.644 |
| H6 | 0.000 | 1.398 | 1.163 |
| H7 | -1.211 | -0.699 | 1.163 |
| H8 | 1.211 | -0.699 | 1.163 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8877 | 1.0966 | 1.0966 | 1.0966 | 2.7885 | 2.7885 | 2.7885 | Si2 | 1.8877 | 2.5011 | 2.5011 | 2.5011 | 1.4934 | 1.4934 | 1.4934 | H3 | 1.0966 | 2.5011 | 1.7721 | 1.7721 | 3.7071 | 3.0744 | 3.0744 | H4 | 1.0966 | 2.5011 | 1.7721 | 1.7721 | 3.0744 | 3.0744 | 3.7071 | H5 | 1.0966 | 2.5011 | 1.7721 | 1.7721 | 3.0744 | 3.7071 | 3.0744 | H6 | 2.7885 | 1.4934 | 3.7071 | 3.0744 | 3.0744 | 2.4214 | 2.4214 | H7 | 2.7885 | 1.4934 | 3.0744 | 3.0744 | 3.7071 | 2.4214 | 2.4214 | H8 | 2.7885 | 1.4934 | 3.0744 | 3.7071 | 3.0744 | 2.4214 | 2.4214 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.585 | C1 | Si2 | H7 | 110.585 | |
| C1 | Si2 | H8 | 110.585 | Si2 | C1 | H3 | 111.090 | |
| Si2 | C1 | H4 | 111.090 | Si2 | C1 | H5 | 111.090 | |
| H3 | C1 | H4 | 107.805 | H3 | C1 | H5 | 107.805 | |
| H4 | C1 | H5 | 107.805 | H6 | Si2 | H7 | 108.335 | |
| H6 | Si2 | H8 | 108.335 | H7 | Si2 | H8 | 108.335 |