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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 | -369.720553 |
| Energy at 298.15K | -369.728555 |
| Nuclear repulsion energy | 113.963747 |
| 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 | 3181 | 2944 | 17.28 | |||
| 2 | A1 | 3102 | 2870 | 5.64 | |||
| 3 | A1 | 2257 | 2088 | 127.91 | |||
| 4 | A1 | 1533 | 1419 | 5.35 | |||
| 5 | A1 | 1383 | 1280 | 17.57 | |||
| 6 | A1 | 1004 | 929 | 132.08 | |||
| 7 | A1 | 908 | 840 | 32.04 | |||
| 8 | A1 | 680 | 629 | 4.90 | |||
| 9 | A1 | 214 | 198 | 1.43 | |||
| 10 | A2 | 3177 | 2939 | 0.00 | |||
| 11 | A2 | 1525 | 1411 | 0.00 | |||
| 12 | A2 | 931 | 862 | 0.00 | |||
| 13 | A2 | 613 | 567 | 0.00 | |||
| 14 | A2 | 150 | 139 | 0.00 | |||
| 15 | B1 | 3178 | 2941 | 29.87 | |||
| 16 | B1 | 2248 | 2081 | 179.20 | |||
| 17 | B1 | 1538 | 1423 | 14.13 | |||
| 18 | B1 | 934 | 865 | 89.52 | |||
| 19 | B1 | 482 | 446 | 16.40 | |||
| 20 | B1 | 167 | 155 | 0.00 | |||
| 21 | B2 | 3181 | 2943 | 10.18 | |||
| 22 | B2 | 3100 | 2869 | 9.90 | |||
| 23 | B2 | 1527 | 1413 | 3.16 | |||
| 24 | B2 | 1376 | 1274 | 43.16 | |||
| 25 | B2 | 972 | 899 | 271.46 | |||
| 26 | B2 | 752 | 696 | 13.49 | |||
| 27 | B2 | 677 | 627 | 16.52 |
| A | B | C |
|---|---|---|
| 0.55704 | 0.19627 | 0.16192 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.551 |
| H2 | -1.199 | 0.000 | 1.428 |
| H3 | 1.199 | 0.000 | 1.428 |
| C4 | 0.000 | 1.549 | -0.512 |
| C5 | 0.000 | -1.549 | -0.512 |
| H6 | 0.000 | 2.453 | 0.099 |
| H7 | 0.000 | -2.453 | 0.099 |
| H8 | 0.880 | 1.588 | -1.156 |
| H9 | -0.880 | 1.588 | -1.156 |
| H10 | -0.880 | -1.588 | -1.156 |
| H11 | 0.880 | -1.588 | -1.156 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4857 | 1.4857 | 1.8782 | 1.8782 | 2.4940 | 2.4940 | 2.4916 | 2.4916 | 2.4916 | 2.4916 | H2 | 1.4857 | 2.3984 | 2.7566 | 2.7566 | 3.0364 | 3.0364 | 3.6769 | 3.0492 | 3.0492 | 3.6769 | H3 | 1.4857 | 2.3984 | 2.7566 | 2.7566 | 3.0364 | 3.0364 | 3.0492 | 3.6769 | 3.6769 | 3.0492 | C4 | 1.8782 | 2.7566 | 2.7566 | 3.0977 | 1.0908 | 4.0479 | 1.0913 | 1.0913 | 3.3212 | 3.3212 | C5 | 1.8782 | 2.7566 | 2.7566 | 3.0977 | 4.0479 | 1.0908 | 3.3212 | 3.3212 | 1.0913 | 1.0913 | H6 | 2.4940 | 3.0364 | 3.0364 | 1.0908 | 4.0479 | 4.9055 | 1.7596 | 1.7596 | 4.3217 | 4.3217 | H7 | 2.4940 | 3.0364 | 3.0364 | 4.0479 | 1.0908 | 4.9055 | 4.3217 | 4.3217 | 1.7596 | 1.7596 | H8 | 2.4916 | 3.6769 | 3.0492 | 1.0913 | 3.3212 | 1.7596 | 4.3217 | 1.7604 | 3.6315 | 3.1763 | H9 | 2.4916 | 3.0492 | 3.6769 | 1.0913 | 3.3212 | 1.7596 | 4.3217 | 1.7604 | 3.1763 | 3.6315 | H10 | 2.4916 | 3.0492 | 3.6769 | 3.3212 | 1.0913 | 4.3217 | 1.7596 | 3.6315 | 3.1763 | 1.7604 | H11 | 2.4916 | 3.6769 | 3.0492 | 3.3212 | 1.0913 | 4.3217 | 1.7596 | 3.1763 | 3.6315 | 1.7604 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.512 | Si1 | C4 | H8 | 111.310 | |
| Si1 | C4 | H9 | 111.310 | Si1 | C5 | H7 | 111.512 | |
| Si1 | C5 | H10 | 111.310 | Si1 | C5 | H11 | 111.310 | |
| H2 | Si1 | H3 | 107.637 | H2 | Si1 | C4 | 109.507 | |
| H2 | Si1 | C5 | 109.507 | H3 | Si1 | C4 | 109.507 | |
| H3 | Si1 | C5 | 109.507 | C4 | Si1 | C5 | 111.107 | |
| H6 | C4 | H8 | 107.487 | H6 | C4 | H9 | 107.487 | |
| H7 | C5 | H10 | 107.487 | H7 | C5 | H11 | 107.487 | |
| H8 | C4 | H9 | 107.526 | H10 | C5 | H11 | 107.526 |