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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 | -369.779492 |
| Energy at 298.15K | -369.787459 |
| Nuclear repulsion energy | 113.675678 |
| 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 | 3194 | 3007 | 18.83 | |||
| 2 | A1 | 3102 | 2921 | 4.96 | |||
| 3 | A1 | 2275 | 2141 | 133.42 | |||
| 4 | A1 | 1521 | 1432 | 1.39 | |||
| 5 | A1 | 1369 | 1289 | 9.35 | |||
| 6 | A1 | 1006 | 947 | 125.71 | |||
| 7 | A1 | 902 | 849 | 29.48 | |||
| 8 | A1 | 665 | 626 | 4.49 | |||
| 9 | A1 | 207 | 195 | 0.99 | |||
| 10 | A2 | 3189 | 3002 | 0.00 | |||
| 11 | A2 | 1512 | 1424 | 0.00 | |||
| 12 | A2 | 924 | 870 | 0.00 | |||
| 13 | A2 | 603 | 568 | 0.00 | |||
| 14 | A2 | 156 | 146 | 0.00 | |||
| 15 | B1 | 3190 | 3003 | 31.75 | |||
| 16 | B1 | 2275 | 2141 | 194.20 | |||
| 17 | B1 | 1524 | 1435 | 5.97 | |||
| 18 | B1 | 927 | 872 | 79.23 | |||
| 19 | B1 | 477 | 449 | 15.18 | |||
| 20 | B1 | 172 | 162 | 0.01 | |||
| 21 | B2 | 3194 | 3006 | 10.18 | |||
| 22 | B2 | 3102 | 2921 | 8.24 | |||
| 23 | B2 | 1515 | 1426 | 0.93 | |||
| 24 | B2 | 1363 | 1283 | 21.89 | |||
| 25 | B2 | 964 | 908 | 258.99 | |||
| 26 | B2 | 738 | 695 | 12.48 | |||
| 27 | B2 | 671 | 632 | 16.90 |
| A | B | C |
|---|---|---|
| 0.55356 | 0.19504 | 0.16077 |
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 | 1.429 |
| H3 | 1.196 | 0.000 | 1.429 |
| C4 | 0.000 | 1.555 | -0.515 |
| C5 | 0.000 | -1.555 | -0.515 |
| H6 | 0.000 | 2.458 | 0.097 |
| H7 | 0.000 | -2.458 | 0.097 |
| H8 | 0.881 | 1.589 | -1.157 |
| H9 | -0.881 | 1.589 | -1.157 |
| H10 | -0.881 | -1.589 | -1.157 |
| H11 | 0.881 | -1.589 | -1.157 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4823 | 1.4823 | 1.8870 | 1.8870 | 2.5005 | 2.5005 | 2.4959 | 2.4959 | 2.4959 | 2.4959 | H2 | 1.4823 | 2.3923 | 2.7620 | 2.7620 | 3.0412 | 3.0412 | 3.6785 | 3.0519 | 3.0519 | 3.6785 | H3 | 1.4823 | 2.3923 | 2.7620 | 2.7620 | 3.0412 | 3.0412 | 3.0519 | 3.6785 | 3.6785 | 3.0519 | C4 | 1.8870 | 2.7620 | 2.7620 | 3.1107 | 1.0908 | 4.0601 | 1.0914 | 1.0914 | 3.3279 | 3.3279 | C5 | 1.8870 | 2.7620 | 2.7620 | 3.1107 | 4.0601 | 1.0908 | 3.3279 | 3.3279 | 1.0914 | 1.0914 | H6 | 2.5005 | 3.0412 | 3.0412 | 1.0908 | 4.0601 | 4.9168 | 1.7628 | 1.7628 | 4.3279 | 4.3279 | H7 | 2.5005 | 3.0412 | 3.0412 | 4.0601 | 1.0908 | 4.9168 | 4.3279 | 4.3279 | 1.7628 | 1.7628 | H8 | 2.4959 | 3.6785 | 3.0519 | 1.0914 | 3.3279 | 1.7628 | 4.3279 | 1.7628 | 3.6337 | 3.1775 | H9 | 2.4959 | 3.0519 | 3.6785 | 1.0914 | 3.3279 | 1.7628 | 4.3279 | 1.7628 | 3.1775 | 3.6337 | H10 | 2.4959 | 3.0519 | 3.6785 | 3.3279 | 1.0914 | 4.3279 | 1.7628 | 3.6337 | 3.1775 | 1.7628 | H11 | 2.4959 | 3.6785 | 3.0519 | 3.3279 | 1.0914 | 4.3279 | 1.7628 | 3.1775 | 3.6337 | 1.7628 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.388 | Si1 | C4 | H8 | 111.021 | |
| Si1 | C4 | H9 | 111.021 | Si1 | C5 | H7 | 111.388 | |
| Si1 | C5 | H10 | 111.021 | Si1 | C5 | H11 | 111.021 | |
| H2 | Si1 | H3 | 107.605 | H2 | Si1 | C4 | 109.537 | |
| H2 | Si1 | C5 | 109.537 | H3 | Si1 | C4 | 109.537 | |
| H3 | Si1 | C5 | 109.537 | C4 | Si1 | C5 | 111.020 | |
| H6 | C4 | H8 | 107.762 | H6 | C4 | H9 | 107.762 | |
| H7 | C5 | H10 | 107.762 | H7 | C5 | H11 | 107.762 | |
| H8 | C4 | H9 | 107.722 | H10 | C5 | H11 | 107.722 |