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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 | -872.313055 |
| Energy at 298.15K | -872.320806 |
| HF Energy | -871.473614 |
| Nuclear repulsion energy | 193.841543 |
| 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 | 2299 | 2299 | 126.08 | |||
| 2 | A1 | 2288 | 2288 | 21.71 | |||
| 3 | A1 | 2270 | 2270 | 66.83 | |||
| 4 | A1 | 986 | 986 | 77.75 | |||
| 5 | A1 | 959 | 959 | 0.63 | |||
| 6 | A1 | 918 | 918 | 208.33 | |||
| 7 | A1 | 581 | 581 | 6.13 | |||
| 8 | A1 | 401 | 401 | 0.53 | |||
| 9 | A1 | 94 | 94 | 1.44 | |||
| 10 | A2 | 2295 | 2295 | 0.00 | |||
| 11 | A2 | 979 | 979 | 0.00 | |||
| 12 | A2 | 726 | 726 | 0.00 | |||
| 13 | A2 | 424 | 424 | 0.00 | |||
| 14 | A2 | 90 | 90 | 0.00 | |||
| 15 | B1 | 2300 | 2300 | 231.74 | |||
| 16 | B1 | 2279 | 2279 | 19.01 | |||
| 17 | B1 | 983 | 983 | 82.01 | |||
| 18 | B1 | 611 | 611 | 9.98 | |||
| 19 | B1 | 319 | 319 | 21.46 | |||
| 20 | B1 | 108 | 108 | 0.08 | |||
| 21 | B2 | 2297 | 2297 | 84.65 | |||
| 22 | B2 | 2284 | 2284 | 89.22 | |||
| 23 | B2 | 979 | 979 | 41.37 | |||
| 24 | B2 | 904 | 904 | 341.51 | |||
| 25 | B2 | 731 | 731 | 284.23 | |||
| 26 | B2 | 477 | 477 | 8.01 | |||
| 27 | B2 | 441 | 441 | 20.61 |
| A | B | C |
|---|---|---|
| 0.30470 | 0.06781 | 0.05882 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.910 |
| Si2 | 0.000 | 1.915 | -0.426 |
| Si3 | 0.000 | -1.915 | -0.426 |
| H4 | 1.197 | 0.000 | 1.776 |
| H5 | -1.197 | 0.000 | 1.776 |
| H6 | 0.000 | 3.139 | 0.395 |
| H7 | 0.000 | -3.139 | 0.395 |
| H8 | 1.197 | 1.919 | -1.286 |
| H9 | -1.197 | 1.919 | -1.286 |
| H10 | -1.197 | -1.919 | -1.286 |
| H11 | 1.197 | -1.919 | -1.286 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3351 | 2.3351 | 1.4771 | 1.4771 | 3.1813 | 3.1813 | 3.1530 | 3.1530 | 3.1530 | 3.1530 | Si2 | 2.3351 | 3.8301 | 3.1540 | 3.1540 | 1.4739 | 5.1206 | 1.4745 | 1.4745 | 4.1080 | 4.1080 | Si3 | 2.3351 | 3.8301 | 3.1540 | 3.1540 | 5.1206 | 1.4739 | 4.1080 | 4.1080 | 1.4745 | 1.4745 | H4 | 1.4771 | 3.1540 | 3.1540 | 2.3935 | 3.6324 | 3.6324 | 3.6138 | 4.3349 | 4.3349 | 3.6138 | H5 | 1.4771 | 3.1540 | 3.1540 | 2.3935 | 3.6324 | 3.6324 | 4.3349 | 3.6138 | 3.6138 | 4.3349 | H6 | 3.1813 | 1.4739 | 5.1206 | 3.6324 | 3.6324 | 6.2785 | 2.3977 | 2.3977 | 5.4634 | 5.4634 | H7 | 3.1813 | 5.1206 | 1.4739 | 3.6324 | 3.6324 | 6.2785 | 5.4634 | 5.4634 | 2.3977 | 2.3977 | H8 | 3.1530 | 1.4745 | 4.1080 | 3.6138 | 4.3349 | 2.3977 | 5.4634 | 2.3949 | 4.5243 | 3.8384 | H9 | 3.1530 | 1.4745 | 4.1080 | 4.3349 | 3.6138 | 2.3977 | 5.4634 | 2.3949 | 3.8384 | 4.5243 | H10 | 3.1530 | 4.1080 | 1.4745 | 4.3349 | 3.6138 | 5.4634 | 2.3977 | 4.5243 | 3.8384 | 2.3949 | H11 | 3.1530 | 4.1080 | 1.4745 | 3.6138 | 4.3349 | 5.4634 | 2.3977 | 3.8384 | 4.5243 | 2.3949 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.255 | S1 | S2 | H8 | 109.642 | |
| S1 | S2 | H9 | 109.642 | S1 | S3 | H7 | 111.255 | |
| S1 | S3 | H10 | 109.642 | S1 | S3 | H11 | 109.642 | |
| S2 | S1 | S3 | 110.197 | S2 | S1 | H4 | 109.594 | |
| S2 | S1 | H5 | 109.594 | S3 | S1 | H4 | 109.594 | |
| S3 | S1 | H5 | 109.594 | H4 | S1 | H5 | 108.239 | |
| H6 | S2 | H8 | 108.821 | H6 | S2 | H9 | 108.821 | |
| H7 | S3 | H10 | 108.821 | H7 | S3 | H11 | 108.821 | |
| H8 | S2 | H9 | 108.611 | H10 | S3 | H11 | 108.611 |