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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 | -369.851859 |
| Energy at 298.15K | -369.859799 |
| Nuclear repulsion energy |
| 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 | 3173 | 3000 | 9.80 | |||
| 2 | A1 | 3085 | 2916 | 2.23 | |||
| 3 | A1 | 2256 | 2133 | 102.64 | |||
| 4 | A1 | 1500 | 1418 | 1.40 | |||
| 5 | A1 | 1332 | 1260 | 8.59 | |||
| 6 | A1 | 993 | 939 | 101.64 | |||
| 7 | A1 | 877 | 829 | 35.06 | |||
| 8 | A1 | 663 | 627 | 4.01 | |||
| 9 | A1 | 206 | 194 | 0.50 | |||
| 10 | A2 | 3169 | 2996 | 0.00 | |||
| 11 | A2 | 1491 | 1410 | 0.00 | |||
| 12 | A2 | 911 | 861 | 0.00 | |||
| 13 | A2 | 591 | 559 | 0.00 | |||
| 14 | A2 | 160 | 151 | 0.00 | |||
| 15 | B1 | 3170 | 2997 | 16.28 | |||
| 16 | B1 | 2254 | 2131 | 141.82 | |||
| 17 | B1 | 1504 | 1422 | 5.10 | |||
| 18 | B1 | 902 | 853 | 76.70 | |||
| 19 | B1 | 471 | 445 | 10.08 | |||
| 20 | B1 | 176 | 166 | 0.00 | |||
| 21 | B2 | 3172 | 3000 | 4.84 | |||
| 22 | B2 | 3085 | 2917 | 3.27 | |||
| 23 | B2 | 1494 | 1413 | 0.63 | |||
| 24 | B2 | 1327 | 1254 | 21.02 | |||
| 25 | B2 | 951 | 899 | 234.64 | |||
| 26 | B2 | 737 | 697 | 13.96 | |||
| 27 | B2 | 653 | 618 | 10.07 |
| A | B | C |
|---|---|---|
| 0.55808 | 0.19546 | 0.16150 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.549 |
| H2 | -1.198 | 0.000 | 1.425 |
| H3 | 1.198 | 0.000 | 1.425 |
| C4 | 0.000 | 1.553 | -0.512 |
| C5 | 0.000 | -1.553 | -0.512 |
| H6 | 0.000 | 2.452 | 0.109 |
| H7 | 0.000 | -2.452 | 0.109 |
| H8 | 0.884 | 1.589 | -1.154 |
| H9 | -0.884 | 1.589 | -1.154 |
| H10 | -0.884 | -1.589 | -1.154 |
| H11 | 0.884 | -1.589 | -1.154 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4839 | 1.4839 | 1.8810 | 1.8810 | 2.4915 | 2.4915 | 2.4915 | 2.4915 | 2.4915 | 2.4915 | H2 | 1.4839 | 2.3950 | 2.7566 | 2.7566 | 3.0298 | 3.0298 | 3.6757 | 3.0459 | 3.0459 | 3.6757 | H3 | 1.4839 | 2.3950 | 2.7566 | 2.7566 | 3.0298 | 3.0298 | 3.0459 | 3.6757 | 3.6757 | 3.0459 | C4 | 1.8810 | 2.7566 | 2.7566 | 3.1066 | 1.0928 | 4.0536 | 1.0932 | 1.0932 | 3.3269 | 3.3269 | C5 | 1.8810 | 2.7566 | 2.7566 | 3.1066 | 4.0536 | 1.0928 | 3.3269 | 3.3269 | 1.0932 | 1.0932 | H6 | 2.4915 | 3.0298 | 3.0298 | 1.0928 | 4.0536 | 4.9048 | 1.7672 | 1.7672 | 4.3257 | 4.3257 | H7 | 2.4915 | 3.0298 | 3.0298 | 4.0536 | 1.0928 | 4.9048 | 4.3257 | 4.3257 | 1.7672 | 1.7672 | H8 | 2.4915 | 3.6757 | 3.0459 | 1.0932 | 3.3269 | 1.7672 | 4.3257 | 1.7677 | 3.6367 | 3.1782 | H9 | 2.4915 | 3.0459 | 3.6757 | 1.0932 | 3.3269 | 1.7672 | 4.3257 | 1.7677 | 3.1782 | 3.6367 | H10 | 2.4915 | 3.0459 | 3.6757 | 3.3269 | 1.0932 | 4.3257 | 1.7672 | 3.6367 | 3.1782 | 1.7677 | H11 | 2.4915 | 3.6757 | 3.0459 | 3.3269 | 1.0932 | 4.3257 | 1.7672 | 3.1782 | 3.6367 | 1.7677 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.030 | Si1 | C4 | H8 | 111.006 | |
| Si1 | C4 | H9 | 111.006 | Si1 | C5 | H7 | 111.030 | |
| Si1 | C5 | H10 | 111.006 | Si1 | C5 | H11 | 111.006 | |
| H2 | Si1 | H3 | 107.613 | H2 | Si1 | C4 | 109.453 | |
| H2 | Si1 | C5 | 109.453 | H3 | Si1 | C4 | 109.453 | |
| H3 | Si1 | C5 | 109.453 | C4 | Si1 | C5 | 111.338 | |
| H6 | C4 | H8 | 107.882 | H6 | C4 | H9 | 107.882 | |
| H7 | C5 | H10 | 107.882 | H7 | C5 | H11 | 107.882 | |
| H8 | C4 | H9 | 107.892 | H10 | C5 | H11 | 107.892 |