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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 | -369.742455 |
| Energy at 298.15K | -369.750372 |
| Nuclear repulsion energy | 113.096355 |
| 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 | 3191 | 3040 | 7.72 | |||
| 2 | A1 | 3084 | 2937 | 3.82 | |||
| 3 | A1 | 2250 | 2143 | 116.21 | |||
| 4 | A1 | 1463 | 1393 | 1.68 | |||
| 5 | A1 | 1286 | 1225 | 8.61 | |||
| 6 | A1 | 985 | 938 | 109.22 | |||
| 7 | A1 | 864 | 823 | 36.82 | |||
| 8 | A1 | 659 | 628 | 4.67 | |||
| 9 | A1 | 202 | 192 | 0.74 | |||
| 10 | A2 | 3188 | 3037 | 0.00 | |||
| 11 | A2 | 1454 | 1385 | 0.00 | |||
| 12 | A2 | 904 | 861 | 0.00 | |||
| 13 | A2 | 583 | 555 | 0.00 | |||
| 14 | A2 | 165 | 157 | 0.00 | |||
| 15 | B1 | 3189 | 3037 | 13.73 | |||
| 16 | B1 | 2250 | 2143 | 162.73 | |||
| 17 | B1 | 1467 | 1397 | 6.70 | |||
| 18 | B1 | 888 | 846 | 76.21 | |||
| 19 | B1 | 464 | 442 | 11.89 | |||
| 20 | B1 | 181 | 172 | 0.02 | |||
| 21 | B2 | 3192 | 3040 | 4.32 | |||
| 22 | B2 | 3084 | 2938 | 6.28 | |||
| 23 | B2 | 1456 | 1387 | 0.84 | |||
| 24 | B2 | 1280 | 1220 | 21.37 | |||
| 25 | B2 | 936 | 891 | 246.10 | |||
| 26 | B2 | 732 | 698 | 15.85 | |||
| 27 | B2 | 644 | 613 | 12.29 |
| A | B | C |
|---|---|---|
| 0.54859 | 0.19348 | 0.15968 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.554 |
| H2 | -1.206 | 0.000 | 1.436 |
| H3 | 1.206 | 0.000 | 1.436 |
| C4 | 0.000 | 1.561 | -0.516 |
| C5 | 0.000 | -1.561 | -0.516 |
| H6 | 0.000 | 2.470 | 0.109 |
| H7 | 0.000 | -2.470 | 0.109 |
| H8 | 0.893 | 1.592 | -1.163 |
| H9 | -0.893 | 1.592 | -1.163 |
| H10 | -0.893 | -1.592 | -1.163 |
| H11 | 0.893 | -1.592 | -1.163 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4938 | 1.4938 | 1.8927 | 1.8927 | 2.5094 | 2.5094 | 2.5063 | 2.5063 | 2.5063 | 2.5063 | H2 | 1.4938 | 2.4111 | 2.7752 | 2.7752 | 3.0519 | 3.0519 | 3.7008 | 3.0644 | 3.0644 | 3.7008 | H3 | 1.4938 | 2.4111 | 2.7752 | 2.7752 | 3.0519 | 3.0519 | 3.0644 | 3.7008 | 3.7008 | 3.0644 | C4 | 1.8927 | 2.7752 | 2.7752 | 3.1219 | 1.1029 | 4.0787 | 1.1032 | 1.1032 | 3.3402 | 3.3402 | C5 | 1.8927 | 2.7752 | 2.7752 | 3.1219 | 4.0787 | 1.1029 | 3.3402 | 3.3402 | 1.1032 | 1.1032 | H6 | 2.5094 | 3.0519 | 3.0519 | 1.1029 | 4.0787 | 4.9392 | 1.7850 | 1.7850 | 4.3488 | 4.3488 | H7 | 2.5094 | 3.0519 | 3.0519 | 4.0787 | 1.1029 | 4.9392 | 4.3488 | 4.3488 | 1.7850 | 1.7850 | H8 | 2.5063 | 3.7008 | 3.0644 | 1.1032 | 3.3402 | 1.7850 | 4.3488 | 1.7857 | 3.6504 | 3.1838 | H9 | 2.5063 | 3.0644 | 3.7008 | 1.1032 | 3.3402 | 1.7850 | 4.3488 | 1.7857 | 3.1838 | 3.6504 | H10 | 2.5063 | 3.0644 | 3.7008 | 3.3402 | 1.1032 | 4.3488 | 1.7850 | 3.6504 | 3.1838 | 1.7857 | H11 | 2.5063 | 3.7008 | 3.0644 | 3.3402 | 1.1032 | 4.3488 | 1.7850 | 3.1838 | 3.6504 | 1.7857 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.036 | Si1 | C4 | H8 | 110.791 | |
| Si1 | C4 | H9 | 110.791 | Si1 | C5 | H7 | 111.036 | |
| Si1 | C5 | H10 | 110.791 | Si1 | C5 | H11 | 110.791 | |
| H2 | Si1 | H3 | 107.617 | H2 | Si1 | C4 | 109.508 | |
| H2 | Si1 | C5 | 109.508 | H3 | Si1 | C4 | 109.508 | |
| H3 | Si1 | C5 | 109.508 | C4 | Si1 | C5 | 111.122 | |
| H6 | C4 | H8 | 108.024 | H6 | C4 | H9 | 108.024 | |
| H7 | C5 | H10 | 108.024 | H7 | C5 | H11 | 108.024 | |
| H8 | C4 | H9 | 108.055 | H10 | C5 | H11 | 108.055 |