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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 | -369.781762 |
| Energy at 298.15K | -369.789711 |
| Nuclear repulsion energy | 113.737582 |
| 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 | 3197 | 3013 | 17.36 | |||
| 2 | A1 | 3103 | 2924 | 7.07 | |||
| 3 | A1 | 2284 | 2152 | 138.74 | |||
| 4 | A1 | 1508 | 1421 | 3.52 | |||
| 5 | A1 | 1362 | 1284 | 12.55 | |||
| 6 | A1 | 1007 | 949 | 130.22 | |||
| 7 | A1 | 896 | 844 | 25.68 | |||
| 8 | A1 | 667 | 629 | 5.15 | |||
| 9 | A1 | 207 | 195 | 1.49 | |||
| 10 | A2 | 3192 | 3008 | 0.00 | |||
| 11 | A2 | 1500 | 1413 | 0.00 | |||
| 12 | A2 | 921 | 868 | 0.00 | |||
| 13 | A2 | 601 | 566 | 0.00 | |||
| 14 | A2 | 148 | 139 | 0.00 | |||
| 15 | B1 | 3193 | 3009 | 29.70 | |||
| 16 | B1 | 2284 | 2152 | 198.57 | |||
| 17 | B1 | 1511 | 1424 | 10.38 | |||
| 18 | B1 | 922 | 869 | 74.04 | |||
| 19 | B1 | 474 | 447 | 18.87 | |||
| 20 | B1 | 171 | 161 | 0.02 | |||
| 21 | B2 | 3197 | 3013 | 9.94 | |||
| 22 | B2 | 3103 | 2924 | 12.71 | |||
| 23 | B2 | 1502 | 1415 | 2.15 | |||
| 24 | B2 | 1355 | 1277 | 29.60 | |||
| 25 | B2 | 962 | 906 | 267.17 | |||
| 26 | B2 | 740 | 697 | 14.24 | |||
| 27 | B2 | 665 | 626 | 20.17 |
| A | B | C |
|---|---|---|
| 0.55421 | 0.19527 | 0.16100 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.554 |
| H2 | -1.196 | 0.000 | 1.426 |
| H3 | 1.196 | 0.000 | 1.426 |
| C4 | 0.000 | 1.554 | -0.514 |
| C5 | 0.000 | -1.554 | -0.514 |
| H6 | 0.000 | 2.457 | 0.098 |
| H7 | 0.000 | -2.457 | 0.098 |
| H8 | 0.882 | 1.587 | -1.157 |
| H9 | -0.882 | 1.587 | -1.157 |
| H10 | -0.882 | -1.587 | -1.157 |
| H11 | 0.882 | -1.587 | -1.157 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4808 | 1.4808 | 1.8859 | 1.8859 | 2.4993 | 2.4993 | 2.4943 | 2.4943 | 2.4943 | 2.4943 | H2 | 1.4808 | 2.3929 | 2.7591 | 2.7591 | 3.0388 | 3.0388 | 3.6754 | 3.0478 | 3.0478 | 3.6754 | H3 | 1.4808 | 2.3929 | 2.7591 | 2.7591 | 3.0388 | 3.0388 | 3.0478 | 3.6754 | 3.6754 | 3.0478 | C4 | 1.8859 | 2.7591 | 2.7591 | 3.1087 | 1.0910 | 4.0582 | 1.0915 | 1.0915 | 3.3254 | 3.3254 | C5 | 1.8859 | 2.7591 | 2.7591 | 3.1087 | 4.0582 | 1.0910 | 3.3254 | 3.3254 | 1.0915 | 1.0915 | H6 | 2.4993 | 3.0388 | 3.0388 | 1.0910 | 4.0582 | 4.9148 | 1.7634 | 1.7634 | 4.3253 | 4.3253 | H7 | 2.4993 | 3.0388 | 3.0388 | 4.0582 | 1.0910 | 4.9148 | 4.3253 | 4.3253 | 1.7634 | 1.7634 | H8 | 2.4943 | 3.6754 | 3.0478 | 1.0915 | 3.3254 | 1.7634 | 4.3253 | 1.7635 | 3.6309 | 3.1738 | H9 | 2.4943 | 3.0478 | 3.6754 | 1.0915 | 3.3254 | 1.7634 | 4.3253 | 1.7635 | 3.1738 | 3.6309 | H10 | 2.4943 | 3.0478 | 3.6754 | 3.3254 | 1.0915 | 4.3253 | 1.7634 | 3.6309 | 3.1738 | 1.7635 | H11 | 2.4943 | 3.6754 | 3.0478 | 3.3254 | 1.0915 | 4.3253 | 1.7634 | 3.1738 | 3.6309 | 1.7635 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.375 | Si1 | C4 | H8 | 110.974 | |
| Si1 | C4 | H9 | 110.974 | Si1 | C5 | H7 | 111.375 | |
| Si1 | C5 | H10 | 110.974 | Si1 | C5 | H11 | 110.974 | |
| H2 | Si1 | H3 | 107.800 | H2 | Si1 | C4 | 109.491 | |
| H2 | Si1 | C5 | 109.491 | H3 | Si1 | C4 | 109.491 | |
| H3 | Si1 | C5 | 109.491 | C4 | Si1 | C5 | 111.016 | |
| H6 | C4 | H8 | 107.795 | H6 | C4 | H9 | 107.795 | |
| H7 | C5 | H10 | 107.795 | H7 | C5 | H11 | 107.795 | |
| H8 | C4 | H9 | 107.767 | H10 | C5 | H11 | 107.767 |