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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.879820 |
| Energy at 298.15K | -871.887334 |
| HF Energy | -871.439523 |
| Nuclear repulsion energy | 191.540708 |
| 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 | 2233 | 2169 | ||||
| 2 | A1 | 2220 | 2156 | ||||
| 3 | A1 | 2200 | 2136 | ||||
| 4 | A1 | 947 | 920 | ||||
| 5 | A1 | 925 | 898 | ||||
| 6 | A1 | 884 | 859 | ||||
| 7 | A1 | 561 | 545 | ||||
| 8 | A1 | 386 | 375 | ||||
| 9 | A1 | 90 | 88 | ||||
| 10 | A2 | 2229 | 2165 | ||||
| 11 | A2 | 943 | 916 | ||||
| 12 | A2 | 700 | 680 | ||||
| 13 | A2 | 412 | 400 | ||||
| 14 | A2 | 69 | 67 | ||||
| 15 | B1 | 2234 | 2170 | ||||
| 16 | B1 | 2210 | 2147 | ||||
| 17 | B1 | 947 | 920 | ||||
| 18 | B1 | 591 | 574 | ||||
| 19 | B1 | 297 | 288 | ||||
| 20 | B1 | 92 | 89 | ||||
| 21 | B2 | 2231 | 2167 | ||||
| 22 | B2 | 2216 | 2152 | ||||
| 23 | B2 | 940 | 913 | ||||
| 24 | B2 | 872 | 847 | ||||
| 25 | B2 | 705 | 685 | ||||
| 26 | B2 | 457 | 444 | ||||
| 27 | B2 | 425 | 413 |
| A | B | C |
|---|---|---|
| 0.29171 | 0.06684 | 0.05769 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.935 |
| Si2 | 0.000 | 1.929 | -0.437 |
| Si3 | 0.000 | -1.929 | -0.437 |
| H4 | 1.214 | 0.000 | 1.809 |
| H5 | -1.214 | 0.000 | 1.809 |
| H6 | 0.000 | 3.181 | 0.376 |
| H7 | 0.000 | -3.181 | 0.376 |
| H8 | 1.212 | 1.919 | -1.309 |
| H9 | -1.212 | 1.919 | -1.309 |
| H10 | -1.212 | -1.919 | -1.309 |
| H11 | 1.212 | -1.919 | -1.309 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3664 | 2.3664 | 1.4960 | 1.4960 | 3.2295 | 3.2295 | 3.1912 | 3.1912 | 3.1912 | 3.1912 | Si2 | 2.3664 | 3.8570 | 3.1995 | 3.1995 | 1.4928 | 5.1735 | 1.4934 | 1.4934 | 4.1267 | 4.1267 | Si3 | 2.3664 | 3.8570 | 3.1995 | 3.1995 | 5.1735 | 1.4928 | 4.1267 | 4.1267 | 1.4934 | 1.4934 | H4 | 1.4960 | 3.1995 | 3.1995 | 2.4275 | 3.6940 | 3.6940 | 3.6612 | 4.3920 | 4.3920 | 3.6612 | H5 | 1.4960 | 3.1995 | 3.1995 | 2.4275 | 3.6940 | 3.6940 | 4.3920 | 3.6612 | 3.6612 | 4.3920 | H6 | 3.2295 | 1.4928 | 5.1735 | 3.6940 | 3.6940 | 6.3615 | 2.4292 | 2.4292 | 5.5055 | 5.5055 | H7 | 3.2295 | 5.1735 | 1.4928 | 3.6940 | 3.6940 | 6.3615 | 5.5055 | 5.5055 | 2.4292 | 2.4292 | H8 | 3.1912 | 1.4934 | 4.1267 | 3.6612 | 4.3920 | 2.4292 | 5.5055 | 2.4243 | 4.5388 | 3.8371 | H9 | 3.1912 | 1.4934 | 4.1267 | 4.3920 | 3.6612 | 2.4292 | 5.5055 | 2.4243 | 3.8371 | 4.5388 | H10 | 3.1912 | 4.1267 | 1.4934 | 4.3920 | 3.6612 | 5.5055 | 2.4292 | 4.5388 | 3.8371 | 2.4243 | H11 | 3.1912 | 4.1267 | 1.4934 | 3.6612 | 4.3920 | 5.5055 | 2.4292 | 3.8371 | 4.5388 | 2.4243 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.605 | S1 | S2 | H8 | 109.454 | |
| S1 | S2 | H9 | 109.454 | S1 | S3 | H7 | 111.605 | |
| S1 | S3 | H10 | 109.454 | S1 | S3 | H11 | 109.454 | |
| S2 | S1 | S3 | 109.164 | S2 | S1 | H4 | 109.805 | |
| S2 | S1 | H5 | 109.805 | S3 | S1 | H4 | 109.805 | |
| S3 | S1 | H5 | 109.805 | H4 | S1 | H5 | 108.446 | |
| H6 | S2 | H8 | 108.875 | H6 | S2 | H9 | 108.875 | |
| H7 | S3 | H10 | 108.875 | H7 | S3 | H11 | 108.875 | |
| H8 | S2 | H9 | 108.520 | H10 | S3 | H11 | 108.520 |