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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 | -330.527903 |
| Energy at 298.15K | -330.522703 |
| HF Energy | -330.271839 |
| Nuclear repulsion energy | 62.374487 |
| 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 | 3054 | 2938 | ||||
| 2 | A1 | 2245 | 2160 | ||||
| 3 | A1 | 1363 | 1312 | ||||
| 4 | A1 | 952 | 916 | ||||
| 5 | A1 | 704 | 678 | ||||
| 6 | A2 | 197 | 190 | ||||
| 7 | E | 3138 | 3019 | ||||
| 7 | E | 3137 | 3019 | ||||
| 8 | E | 2252 | 2166 | ||||
| 8 | E | 2252 | 2166 | ||||
| 9 | E | 1509 | 1452 | ||||
| 9 | E | 1509 | 1452 | ||||
| 10 | E | 964 | 928 | ||||
| 10 | E | 964 | 928 | ||||
| 11 | E | 921 | 886 | ||||
| 11 | E | 921 | 886 | ||||
| 12 | E | 527 | 507 | ||||
| 12 | E | 527 | 507 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.251 |
| Si2 | 0.000 | 0.000 | 0.639 |
| H3 | 0.000 | -1.025 | -1.645 |
| H4 | -0.887 | 0.512 | -1.645 |
| H5 | 0.887 | 0.512 | -1.645 |
| H6 | 0.000 | 1.399 | 1.164 |
| H7 | -1.212 | -0.700 | 1.164 |
| H8 | 1.212 | -0.700 | 1.164 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8895 | 1.0979 | 1.0979 | 1.0979 | 2.7910 | 2.7910 | 2.7910 | Si2 | 1.8895 | 2.5033 | 2.5033 | 2.5033 | 1.4945 | 1.4945 | 1.4945 | H3 | 1.0979 | 2.5033 | 1.7746 | 1.7746 | 3.7105 | 3.0769 | 3.0769 | H4 | 1.0979 | 2.5033 | 1.7746 | 1.7746 | 3.0769 | 3.0769 | 3.7105 | H5 | 1.0979 | 2.5033 | 1.7746 | 1.7746 | 3.0769 | 3.7105 | 3.0769 | H6 | 2.7910 | 1.4945 | 3.7105 | 3.0769 | 3.0769 | 2.4231 | 2.4231 | H7 | 2.7910 | 1.4945 | 3.0769 | 3.0769 | 3.7105 | 2.4231 | 2.4232 | H8 | 2.7910 | 1.4945 | 3.0769 | 3.7105 | 3.0769 | 2.4231 | 2.4232 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.589 | C1 | Si2 | H7 | 110.589 | |
| C1 | Si2 | H8 | 110.589 | Si2 | C1 | H3 | 111.062 | |
| Si2 | C1 | H4 | 111.062 | Si2 | C1 | H5 | 111.062 | |
| H3 | C1 | H4 | 107.835 | H3 | C1 | H5 | 107.835 | |
| H4 | C1 | H5 | 107.835 | H6 | Si2 | H7 | 108.331 | |
| H6 | Si2 | H8 | 108.331 | H7 | Si2 | H8 | 108.331 |