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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -369.770725 |
| Energy at 298.15K | -369.778642 |
| Nuclear repulsion energy | 113.591910 |
| 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 | 3112 | 2979 | 17.15 | |||
| 2 | A1 | 3031 | 2902 | 6.07 | |||
| 3 | A1 | 2194 | 2101 | 113.69 | |||
| 4 | A1 | 1501 | 1437 | 5.27 | |||
| 5 | A1 | 1355 | 1297 | 15.33 | |||
| 6 | A1 | 972 | 931 | 118.16 | |||
| 7 | A1 | 892 | 854 | 28.24 | |||
| 8 | A1 | 669 | 640 | 4.48 | |||
| 9 | A1 | 209 | 201 | 1.26 | |||
| 10 | A2 | 3107 | 2975 | 0.00 | |||
| 11 | A2 | 1492 | 1429 | 0.00 | |||
| 12 | A2 | 910 | 871 | 0.00 | |||
| 13 | A2 | 599 | 574 | 0.00 | |||
| 14 | A2 | 147 | 141 | 0.00 | |||
| 15 | B1 | 3108 | 2976 | 29.75 | |||
| 16 | B1 | 2190 | 2097 | 157.06 | |||
| 17 | B1 | 1505 | 1441 | 13.93 | |||
| 18 | B1 | 916 | 877 | 81.94 | |||
| 19 | B1 | 470 | 450 | 14.43 | |||
| 20 | B1 | 163 | 156 | 0.00 | |||
| 21 | B2 | 3112 | 2979 | 10.15 | |||
| 22 | B2 | 3031 | 2902 | 10.52 | |||
| 23 | B2 | 1494 | 1430 | 3.38 | |||
| 24 | B2 | 1348 | 1290 | 37.62 | |||
| 25 | B2 | 944 | 904 | 244.43 | |||
| 26 | B2 | 740 | 709 | 12.35 | |||
| 27 | B2 | 662 | 634 | 16.15 |
| A | B | C |
|---|---|---|
| 0.55274 | 0.19533 | 0.16111 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.553 |
| H2 | -1.206 | 0.000 | 1.434 |
| H3 | 1.206 | 0.000 | 1.434 |
| C4 | 0.000 | 1.552 | -0.513 |
| C5 | 0.000 | -1.552 | -0.513 |
| H6 | 0.000 | 2.462 | 0.099 |
| H7 | 0.000 | -2.462 | 0.099 |
| H8 | 0.885 | 1.591 | -1.161 |
| H9 | -0.885 | 1.591 | -1.161 |
| H10 | -0.885 | -1.591 | -1.161 |
| H11 | 0.885 | -1.591 | -1.161 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4931 | 1.4931 | 1.8826 | 1.8826 | 2.5030 | 2.5030 | 2.4997 | 2.4997 | 2.4997 | 2.4997 | H2 | 1.4931 | 2.4110 | 2.7661 | 2.7661 | 3.0485 | 3.0485 | 3.6918 | 3.0600 | 3.0600 | 3.6918 | H3 | 1.4931 | 2.4110 | 2.7661 | 2.7661 | 3.0485 | 3.0485 | 3.0600 | 3.6918 | 3.6918 | 3.0600 | C4 | 1.8826 | 2.7661 | 2.7661 | 3.1038 | 1.0965 | 4.0599 | 1.0970 | 1.0970 | 3.3285 | 3.3285 | C5 | 1.8826 | 2.7661 | 2.7661 | 3.1038 | 4.0599 | 1.0965 | 3.3285 | 3.3285 | 1.0970 | 1.0970 | H6 | 2.5030 | 3.0485 | 3.0485 | 1.0965 | 4.0599 | 4.9231 | 1.7685 | 1.7685 | 4.3350 | 4.3350 | H7 | 2.5030 | 3.0485 | 3.0485 | 4.0599 | 1.0965 | 4.9231 | 4.3350 | 4.3350 | 1.7685 | 1.7685 | H8 | 2.4997 | 3.6918 | 3.0600 | 1.0970 | 3.3285 | 1.7685 | 4.3350 | 1.7694 | 3.6407 | 3.1818 | H9 | 2.4997 | 3.0600 | 3.6918 | 1.0970 | 3.3285 | 1.7685 | 4.3350 | 1.7694 | 3.1818 | 3.6407 | H10 | 2.4997 | 3.0600 | 3.6918 | 3.3285 | 1.0970 | 4.3350 | 1.7685 | 3.6407 | 3.1818 | 1.7694 | H11 | 2.4997 | 3.6918 | 3.0600 | 3.3285 | 1.0970 | 4.3350 | 1.7685 | 3.1818 | 3.6407 | 1.7694 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.577 | Si1 | C4 | H8 | 111.310 | |
| Si1 | C4 | H9 | 111.310 | Si1 | C5 | H7 | 111.577 | |
| Si1 | C5 | H10 | 111.310 | Si1 | C5 | H11 | 111.310 | |
| H2 | Si1 | H3 | 107.682 | H2 | Si1 | C4 | 109.512 | |
| H2 | Si1 | C5 | 109.512 | H3 | Si1 | C4 | 109.512 | |
| H3 | Si1 | C5 | 109.512 | C4 | Si1 | C5 | 111.044 | |
| H6 | C4 | H8 | 107.462 | H6 | C4 | H9 | 107.462 | |
| H7 | C5 | H10 | 107.462 | H7 | C5 | H11 | 107.462 | |
| H8 | C4 | H9 | 107.506 | H10 | C5 | H11 | 107.506 |