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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 | -369.702348 |
| Energy at 298.15K | -369.710320 |
| Nuclear repulsion energy | 113.544333 |
| 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 | 3187 | 2992 | 13.39 | |||
| 2 | A1 | 3100 | 2909 | 3.54 | |||
| 3 | A1 | 2264 | 2125 | 134.17 | |||
| 4 | A1 | 1526 | 1432 | 3.43 | |||
| 5 | A1 | 1379 | 1294 | 14.11 | |||
| 6 | A1 | 993 | 932 | 124.37 | |||
| 7 | A1 | 912 | 856 | 29.44 | |||
| 8 | A1 | 670 | 629 | 4.15 | |||
| 9 | A1 | 209 | 196 | 0.81 | |||
| 10 | A2 | 3183 | 2987 | 0.00 | |||
| 11 | A2 | 1517 | 1424 | 0.00 | |||
| 12 | A2 | 927 | 870 | 0.00 | |||
| 13 | A2 | 608 | 571 | 0.00 | |||
| 14 | A2 | 157 | 148 | 0.00 | |||
| 15 | B1 | 3184 | 2988 | 23.06 | |||
| 16 | B1 | 2266 | 2127 | 197.02 | |||
| 17 | B1 | 1529 | 1435 | 10.56 | |||
| 18 | B1 | 936 | 878 | 86.77 | |||
| 19 | B1 | 477 | 448 | 13.39 | |||
| 20 | B1 | 174 | 163 | 0.01 | |||
| 21 | B2 | 3188 | 2992 | 6.96 | |||
| 22 | B2 | 3100 | 2910 | 5.46 | |||
| 23 | B2 | 1520 | 1427 | 2.29 | |||
| 24 | B2 | 1373 | 1288 | 33.57 | |||
| 25 | B2 | 963 | 904 | 249.47 | |||
| 26 | B2 | 744 | 698 | 11.60 | |||
| 27 | B2 | 675 | 634 | 15.79 |
| A | B | C |
|---|---|---|
| 0.55318 | 0.19478 | 0.16075 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.552 |
| H2 | -1.205 | 0.000 | 1.435 |
| H3 | 1.205 | 0.000 | 1.435 |
| C4 | 0.000 | 1.556 | -0.514 |
| C5 | 0.000 | -1.556 | -0.514 |
| H6 | 0.000 | 2.460 | 0.102 |
| H7 | 0.000 | -2.460 | 0.102 |
| H8 | 0.884 | 1.591 | -1.158 |
| H9 | -0.884 | 1.591 | -1.158 |
| H10 | -0.884 | -1.591 | -1.158 |
| H11 | 0.884 | -1.591 | -1.158 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4938 | 1.4938 | 1.8855 | 1.8855 | 2.5008 | 2.5008 | 2.4974 | 2.4974 | 2.4974 | 2.4974 | H2 | 1.4938 | 2.4090 | 2.7694 | 2.7694 | 3.0463 | 3.0463 | 3.6906 | 3.0595 | 3.0595 | 3.6906 | H3 | 1.4938 | 2.4090 | 2.7694 | 2.7694 | 3.0463 | 3.0463 | 3.0595 | 3.6906 | 3.6906 | 3.0595 | C4 | 1.8855 | 2.7694 | 2.7694 | 3.1111 | 1.0942 | 4.0625 | 1.0947 | 1.0947 | 3.3311 | 3.3311 | C5 | 1.8855 | 2.7694 | 2.7694 | 3.1111 | 4.0625 | 1.0942 | 3.3311 | 3.3311 | 1.0947 | 1.0947 | H6 | 2.5008 | 3.0463 | 3.0463 | 1.0942 | 4.0625 | 4.9200 | 1.7681 | 1.7681 | 4.3335 | 4.3335 | H7 | 2.5008 | 3.0463 | 3.0463 | 4.0625 | 1.0942 | 4.9200 | 4.3335 | 4.3335 | 1.7681 | 1.7681 | H8 | 2.4974 | 3.6906 | 3.0595 | 1.0947 | 3.3311 | 1.7681 | 4.3335 | 1.7682 | 3.6399 | 3.1815 | H9 | 2.4974 | 3.0595 | 3.6906 | 1.0947 | 3.3311 | 1.7681 | 4.3335 | 1.7682 | 3.1815 | 3.6399 | H10 | 2.4974 | 3.0595 | 3.6906 | 3.3311 | 1.0947 | 4.3335 | 1.7681 | 3.6399 | 3.1815 | 1.7682 | H11 | 2.4974 | 3.6906 | 3.0595 | 3.3311 | 1.0947 | 4.3335 | 1.7681 | 3.1815 | 3.6399 | 1.7682 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.334 | Si1 | C4 | H8 | 111.058 | |
| Si1 | C4 | H9 | 111.058 | Si1 | C5 | H7 | 111.334 | |
| Si1 | C5 | H10 | 111.058 | Si1 | C5 | H11 | 111.058 | |
| H2 | Si1 | H3 | 107.481 | H2 | Si1 | C4 | 109.527 | |
| H2 | Si1 | C5 | 109.527 | H3 | Si1 | C4 | 109.527 | |
| H3 | Si1 | C5 | 109.527 | C4 | Si1 | C5 | 111.174 | |
| H6 | C4 | H8 | 107.748 | H6 | C4 | H9 | 107.748 | |
| H7 | C5 | H10 | 107.748 | H7 | C5 | H11 | 107.748 | |
| H8 | C4 | H9 | 107.728 | H10 | C5 | H11 | 107.728 |