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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -369.719276 |
| Energy at 298.15K | -369.727215 |
| Nuclear repulsion energy | 113.290969 |
| 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 | 3144 | 3002 | ||||
| 2 | A1 | 3055 | 2917 | ||||
| 3 | A1 | 2243 | 2141 | ||||
| 4 | A1 | 1513 | 1445 | ||||
| 5 | A1 | 1365 | 1304 | ||||
| 6 | A1 | 983 | 938 | ||||
| 7 | A1 | 904 | 863 | ||||
| 8 | A1 | 662 | 632 | ||||
| 9 | A1 | 205 | 196 | ||||
| 10 | A2 | 3139 | 2998 | ||||
| 11 | A2 | 1505 | 1437 | ||||
| 12 | A2 | 919 | 877 | ||||
| 13 | A2 | 602 | 575 | ||||
| 14 | A2 | 158 | 151 | ||||
| 15 | B1 | 3141 | 2999 | ||||
| 16 | B1 | 2245 | 2144 | ||||
| 17 | B1 | 1516 | 1448 | ||||
| 18 | B1 | 927 | 885 | ||||
| 19 | B1 | 472 | 451 | ||||
| 20 | B1 | 176 | 168 | ||||
| 21 | B2 | 3144 | 3002 | ||||
| 22 | B2 | 3055 | 2917 | ||||
| 23 | B2 | 1507 | 1439 | ||||
| 24 | B2 | 1359 | 1297 | ||||
| 25 | B2 | 952 | 909 | ||||
| 26 | B2 | 735 | 702 | ||||
| 27 | B2 | 668 | 637 |
| A | B | C |
|---|---|---|
| 0.54999 | 0.19413 | 0.16012 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.554 |
| H2 | -1.207 | 0.000 | 1.439 |
| H3 | 1.207 | 0.000 | 1.439 |
| C4 | 0.000 | 1.558 | -0.515 |
| C5 | 0.000 | -1.558 | -0.515 |
| H6 | 0.000 | 2.466 | 0.101 |
| H7 | 0.000 | -2.466 | 0.101 |
| H8 | 0.887 | 1.593 | -1.162 |
| H9 | -0.887 | 1.593 | -1.162 |
| H10 | -0.887 | -1.593 | -1.162 |
| H11 | 0.887 | -1.593 | -1.162 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4965 | 1.4965 | 1.8893 | 1.8893 | 2.5072 | 2.5072 | 2.5038 | 2.5038 | 2.5038 | 2.5038 | H2 | 1.4965 | 2.4134 | 2.7750 | 2.7750 | 3.0538 | 3.0538 | 3.6994 | 3.0668 | 3.0668 | 3.6994 | H3 | 1.4965 | 2.4134 | 2.7750 | 2.7750 | 3.0538 | 3.0538 | 3.0668 | 3.6994 | 3.6994 | 3.0668 | C4 | 1.8893 | 2.7750 | 2.7750 | 3.1156 | 1.0978 | 4.0708 | 1.0982 | 1.0982 | 3.3368 | 3.3368 | C5 | 1.8893 | 2.7750 | 2.7750 | 3.1156 | 4.0708 | 1.0978 | 3.3368 | 3.3368 | 1.0982 | 1.0982 | H6 | 2.5072 | 3.0538 | 3.0538 | 1.0978 | 4.0708 | 4.9321 | 1.7733 | 1.7733 | 4.3430 | 4.3430 | H7 | 2.5072 | 3.0538 | 3.0538 | 4.0708 | 1.0978 | 4.9321 | 4.3430 | 4.3430 | 1.7733 | 1.7733 | H8 | 2.5038 | 3.6994 | 3.0668 | 1.0982 | 3.3368 | 1.7733 | 4.3430 | 1.7736 | 3.6470 | 3.1867 | H9 | 2.5038 | 3.0668 | 3.6994 | 1.0982 | 3.3368 | 1.7733 | 4.3430 | 1.7736 | 3.1867 | 3.6470 | H10 | 2.5038 | 3.0668 | 3.6994 | 3.3368 | 1.0982 | 4.3430 | 1.7733 | 3.6470 | 3.1867 | 1.7736 | H11 | 2.5038 | 3.6994 | 3.0668 | 3.3368 | 1.0982 | 4.3430 | 1.7733 | 3.1867 | 3.6470 | 1.7736 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.369 | Si1 | C4 | H8 | 111.096 | |
| Si1 | C4 | H9 | 111.096 | Si1 | C5 | H7 | 111.369 | |
| Si1 | C5 | H10 | 111.096 | Si1 | C5 | H11 | 111.096 | |
| H2 | Si1 | H3 | 107.486 | H2 | Si1 | C4 | 109.549 | |
| H2 | Si1 | C5 | 109.549 | H3 | Si1 | C4 | 109.549 | |
| H3 | Si1 | C5 | 109.549 | C4 | Si1 | C5 | 111.086 | |
| H6 | C4 | H8 | 107.703 | H6 | C4 | H9 | 107.703 | |
| H7 | C5 | H10 | 107.703 | H7 | C5 | H11 | 107.703 | |
| H8 | C4 | H9 | 107.702 | H10 | C5 | H11 | 107.702 |