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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 | -330.485230 |
| Energy at 298.15K | -330.491213 |
| HF Energy | -330.272220 |
| Nuclear repulsion energy | 62.622334 |
| 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 | 3114 | 2936 | 2.82 | |||
| 2 | A1 | 2305 | 2174 | 76.03 | |||
| 3 | A1 | 1375 | 1297 | 19.64 | |||
| 4 | A1 | 981 | 925 | 257.17 | |||
| 5 | A1 | 716 | 675 | 8.34 | |||
| 6 | A2 | 202 | 191 | 0.00 | |||
| 7 | E | 3209 | 3026 | 6.57 | |||
| 7 | E | 3209 | 3026 | 6.57 | |||
| 8 | E | 2311 | 2179 | 188.91 | |||
| 8 | E | 2311 | 2179 | 188.91 | |||
| 9 | E | 1528 | 1441 | 4.21 | |||
| 9 | E | 1528 | 1441 | 4.21 | |||
| 10 | E | 995 | 938 | 64.37 | |||
| 10 | E | 995 | 938 | 64.37 | |||
| 11 | E | 934 | 881 | 67.74 | |||
| 11 | E | 934 | 881 | 67.74 | |||
| 12 | E | 535 | 505 | 11.31 | |||
| 12 | E | 535 | 505 | 11.31 |
| A | B | C |
|---|---|---|
| 1.87145 | 0.36145 | 0.36145 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.247 |
| Si2 | 0.000 | 0.000 | 0.637 |
| H3 | 0.000 | -1.021 | -1.638 |
| H4 | -0.884 | 0.510 | -1.638 |
| H5 | 0.884 | 0.510 | -1.638 |
| H6 | 0.000 | 1.394 | 1.159 |
| H7 | -1.207 | -0.697 | 1.159 |
| H8 | 1.207 | -0.697 | 1.159 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8837 | 1.0934 | 1.0934 | 1.0934 | 2.7805 | 2.7804 | 2.7804 | Si2 | 1.8837 | 2.4936 | 2.4936 | 2.4936 | 1.4882 | 1.4882 | 1.4882 | H3 | 1.0934 | 2.4936 | 1.7684 | 1.7684 | 3.6953 | 3.0638 | 3.0638 | H4 | 1.0934 | 2.4936 | 1.7684 | 1.7684 | 3.0638 | 3.0638 | 3.6953 | H5 | 1.0934 | 2.4936 | 1.7684 | 1.7684 | 3.0638 | 3.6953 | 3.0638 | H6 | 2.7805 | 1.4882 | 3.6953 | 3.0638 | 3.0638 | 2.4137 | 2.4137 | H7 | 2.7804 | 1.4882 | 3.0638 | 3.0638 | 3.6953 | 2.4137 | 2.4137 | H8 | 2.7804 | 1.4882 | 3.0638 | 3.6953 | 3.0638 | 2.4137 | 2.4137 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.548 | C1 | Si2 | H7 | 110.548 | |
| C1 | Si2 | H8 | 110.548 | Si2 | C1 | H3 | 110.973 | |
| Si2 | C1 | H4 | 110.973 | Si2 | C1 | H5 | 110.973 | |
| H3 | C1 | H4 | 107.928 | H3 | C1 | H5 | 107.928 | |
| H4 | C1 | H5 | 107.928 | H6 | Si2 | H7 | 108.373 | |
| H6 | Si2 | H8 | 108.373 | H7 | Si2 | H8 | 108.373 |