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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 | -369.486200 |
| Energy at 298.15K | -369.494134 |
| Nuclear repulsion energy | 111.584770 |
| 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 | 3162 | 3025 | 17.62 | |||
| 2 | A1 | 3066 | 2934 | 6.62 | |||
| 3 | A1 | 2152 | 2059 | 151.14 | |||
| 4 | A1 | 1534 | 1468 | 4.82 | |||
| 5 | A1 | 1402 | 1342 | 10.47 | |||
| 6 | A1 | 973 | 931 | 148.84 | |||
| 7 | A1 | 948 | 907 | 9.45 | |||
| 8 | A1 | 634 | 607 | 4.06 | |||
| 9 | A1 | 200 | 191 | 1.34 | |||
| 10 | A2 | 3159 | 3022 | 0.00 | |||
| 11 | A2 | 1527 | 1461 | 0.00 | |||
| 12 | A2 | 945 | 904 | 0.00 | |||
| 13 | A2 | 616 | 590 | 0.00 | |||
| 14 | A2 | 147 | 141 | 0.00 | |||
| 15 | B1 | 3160 | 3023 | 30.53 | |||
| 16 | B1 | 2156 | 2063 | 227.96 | |||
| 17 | B1 | 1536 | 1470 | 12.27 | |||
| 18 | B1 | 964 | 922 | 86.11 | |||
| 19 | B1 | 468 | 448 | 19.73 | |||
| 20 | B1 | 162 | 155 | 0.01 | |||
| 21 | B2 | 3162 | 3025 | 9.20 | |||
| 22 | B2 | 3067 | 2934 | 12.64 | |||
| 23 | B2 | 1528 | 1462 | 3.52 | |||
| 24 | B2 | 1393 | 1333 | 22.84 | |||
| 25 | B2 | 957 | 915 | 232.05 | |||
| 26 | B2 | 716 | 685 | 33.49 | |||
| 27 | B2 | 695 | 665 | 19.78 |
| A | B | C |
|---|---|---|
| 0.53544 | 0.18656 | 0.15402 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.563 |
| H2 | -1.221 | 0.000 | 1.456 |
| H3 | 1.221 | 0.000 | 1.456 |
| C4 | 0.000 | 1.594 | -0.526 |
| C5 | 0.000 | -1.594 | -0.526 |
| H6 | 0.000 | 2.497 | 0.099 |
| H7 | 0.000 | -2.497 | 0.099 |
| H8 | 0.890 | 1.624 | -1.170 |
| H9 | -0.890 | 1.624 | -1.170 |
| H10 | -0.890 | -1.624 | -1.170 |
| H11 | 0.890 | -1.624 | -1.170 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5126 | 1.5126 | 1.9305 | 1.9305 | 2.5396 | 2.5396 | 2.5360 | 2.5360 | 2.5360 | 2.5360 | H2 | 1.5126 | 2.4421 | 2.8213 | 2.8213 | 3.0929 | 3.0929 | 3.7399 | 3.1049 | 3.1049 | 3.7399 | H3 | 1.5126 | 2.4421 | 2.8213 | 2.8213 | 3.0929 | 3.0929 | 3.1049 | 3.7399 | 3.7399 | 3.1049 | C4 | 1.9305 | 2.8213 | 2.8213 | 3.1878 | 1.0984 | 4.1383 | 1.0988 | 1.0988 | 3.3998 | 3.3998 | C5 | 1.9305 | 2.8213 | 2.8213 | 3.1878 | 4.1383 | 1.0984 | 3.3998 | 3.3998 | 1.0988 | 1.0988 | H6 | 2.5396 | 3.0929 | 3.0929 | 1.0984 | 4.1383 | 4.9938 | 1.7791 | 1.7791 | 4.4024 | 4.4024 | H7 | 2.5396 | 3.0929 | 3.0929 | 4.1383 | 1.0984 | 4.9938 | 4.4024 | 4.4024 | 1.7791 | 1.7791 | H8 | 2.5360 | 3.7399 | 3.1049 | 1.0988 | 3.3998 | 1.7791 | 4.4024 | 1.7799 | 3.7030 | 3.2472 | H9 | 2.5360 | 3.1049 | 3.7399 | 1.0988 | 3.3998 | 1.7791 | 4.4024 | 1.7799 | 3.2472 | 3.7030 | H10 | 2.5360 | 3.1049 | 3.7399 | 3.3998 | 1.0988 | 4.4024 | 1.7791 | 3.7030 | 3.2472 | 1.7799 | H11 | 2.5360 | 3.7399 | 3.1049 | 3.3998 | 1.0988 | 4.4024 | 1.7791 | 3.2472 | 3.7030 | 1.7799 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.949 | Si1 | C4 | H8 | 110.666 | |
| Si1 | C4 | H9 | 110.666 | Si1 | C5 | H7 | 110.949 | |
| Si1 | C5 | H10 | 110.666 | Si1 | C5 | H11 | 110.666 | |
| H2 | Si1 | H3 | 107.661 | H2 | Si1 | C4 | 109.451 | |
| H2 | Si1 | C5 | 109.451 | H3 | Si1 | C4 | 109.451 | |
| H3 | Si1 | C5 | 109.451 | C4 | Si1 | C5 | 111.301 | |
| H6 | C4 | H8 | 108.138 | H6 | C4 | H9 | 108.138 | |
| H7 | C5 | H10 | 108.138 | H7 | C5 | H11 | 108.138 | |
| H8 | C4 | H9 | 108.181 | H10 | C5 | H11 | 108.181 |