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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 | -369.795452 |
| Energy at 298.15K | -369.803359 |
| Nuclear repulsion energy | 112.851475 |
| 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 | 12.26 | |||
| 2 | A1 | 3065 | 2932 | 5.74 | |||
| 3 | A1 | 2231 | 2134 | 113.65 | |||
| 4 | A1 | 1467 | 1404 | 1.49 | |||
| 5 | A1 | 1300 | 1244 | 6.76 | |||
| 6 | A1 | 978 | 936 | 109.33 | |||
| 7 | A1 | 868 | 830 | 33.80 | |||
| 8 | A1 | 655 | 626 | 4.77 | |||
| 9 | A1 | 202 | 193 | 0.88 | |||
| 10 | A2 | 3157 | 3020 | 0.00 | |||
| 11 | A2 | 1459 | 1396 | 0.00 | |||
| 12 | A2 | 903 | 864 | 0.00 | |||
| 13 | A2 | 585 | 560 | 0.00 | |||
| 14 | A2 | 161 | 154 | 0.00 | |||
| 15 | B1 | 3158 | 3021 | 21.13 | |||
| 16 | B1 | 2230 | 2134 | 158.02 | |||
| 17 | B1 | 1471 | 1407 | 5.96 | |||
| 18 | B1 | 891 | 853 | 73.38 | |||
| 19 | B1 | 464 | 444 | 13.24 | |||
| 20 | B1 | 177 | 169 | 0.02 | |||
| 21 | B2 | 3162 | 3025 | 6.89 | |||
| 22 | B2 | 3065 | 2932 | 9.71 | |||
| 23 | B2 | 1462 | 1398 | 0.77 | |||
| 24 | B2 | 1294 | 1238 | 17.05 | |||
| 25 | B2 | 935 | 894 | 242.11 | |||
| 26 | B2 | 728 | 696 | 15.38 | |||
| 27 | B2 | 648 | 620 | 14.16 |
| A | B | C |
|---|---|---|
| 0.54713 | 0.19242 | 0.15887 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.555 |
| H2 | -1.206 | 0.000 | 1.438 |
| H3 | 1.206 | 0.000 | 1.438 |
| C4 | 0.000 | 1.565 | -0.517 |
| C5 | 0.000 | -1.565 | -0.517 |
| H6 | 0.000 | 2.475 | 0.110 |
| H7 | 0.000 | -2.475 | 0.110 |
| H8 | 0.894 | 1.598 | -1.166 |
| H9 | -0.894 | 1.598 | -1.166 |
| H10 | -0.894 | -1.598 | -1.166 |
| H11 | 0.894 | -1.598 | -1.166 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4954 | 1.4954 | 1.8970 | 1.8970 | 2.5149 | 2.5149 | 2.5128 | 2.5128 | 2.5128 | 2.5128 | H2 | 1.4954 | 2.4128 | 2.7800 | 2.7800 | 3.0573 | 3.0573 | 3.7079 | 3.0714 | 3.0714 | 3.7079 | H3 | 1.4954 | 2.4128 | 2.7800 | 2.7800 | 3.0573 | 3.0573 | 3.0714 | 3.7079 | 3.7079 | 3.0714 | C4 | 1.8970 | 2.7800 | 2.7800 | 3.1307 | 1.1049 | 4.0889 | 1.1054 | 1.1054 | 3.3509 | 3.3509 | C5 | 1.8970 | 2.7800 | 2.7800 | 3.1307 | 4.0889 | 1.1049 | 3.3509 | 3.3509 | 1.1054 | 1.1054 | H6 | 2.5149 | 3.0573 | 3.0573 | 1.1049 | 4.0889 | 4.9505 | 1.7878 | 1.7878 | 4.3612 | 4.3612 | H7 | 2.5149 | 3.0573 | 3.0573 | 4.0889 | 1.1049 | 4.9505 | 4.3612 | 4.3612 | 1.7878 | 1.7878 | H8 | 2.5128 | 3.7079 | 3.0714 | 1.1054 | 3.3509 | 1.7878 | 4.3612 | 1.7883 | 3.6627 | 3.1964 | H9 | 2.5128 | 3.0714 | 3.7079 | 1.1054 | 3.3509 | 1.7878 | 4.3612 | 1.7883 | 3.1964 | 3.6627 | H10 | 2.5128 | 3.0714 | 3.7079 | 3.3509 | 1.1054 | 4.3612 | 1.7878 | 3.6627 | 3.1964 | 1.7883 | H11 | 2.5128 | 3.7079 | 3.0714 | 3.3509 | 1.1054 | 4.3612 | 1.7878 | 3.1964 | 3.6627 | 1.7883 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.048 | Si1 | C4 | H8 | 110.867 | |
| Si1 | C4 | H9 | 110.867 | Si1 | C5 | H7 | 111.048 | |
| Si1 | C5 | H10 | 110.867 | Si1 | C5 | H11 | 110.867 | |
| H2 | Si1 | H3 | 107.557 | H2 | Si1 | C4 | 109.499 | |
| H2 | Si1 | C5 | 109.499 | H3 | Si1 | C4 | 109.499 | |
| H3 | Si1 | C5 | 109.499 | C4 | Si1 | C5 | 111.213 | |
| H6 | C4 | H8 | 107.973 | H6 | C4 | H9 | 107.973 | |
| H7 | C5 | H10 | 107.973 | H7 | C5 | H11 | 107.973 | |
| H8 | C4 | H9 | 107.984 | H10 | C5 | H11 | 107.984 |