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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 | -871.875278 |
| Energy at 298.15K | -871.882811 |
| HF Energy | -871.439536 |
| Nuclear repulsion energy | 191.664551 |
| 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 | 2246 | 2190 | ||||
| 2 | A1 | 2232 | 2176 | ||||
| 3 | A1 | 2213 | 2158 | ||||
| 4 | A1 | 952 | 928 | ||||
| 5 | A1 | 929 | 906 | ||||
| 6 | A1 | 887 | 865 | ||||
| 7 | A1 | 562 | 548 | ||||
| 8 | A1 | 388 | 378 | ||||
| 9 | A1 | 90 | 88 | ||||
| 10 | A2 | 2242 | 2186 | ||||
| 11 | A2 | 948 | 924 | ||||
| 12 | A2 | 703 | 685 | ||||
| 13 | A2 | 413 | 402 | ||||
| 14 | A2 | 70 | 68 | ||||
| 15 | B1 | 2247 | 2191 | ||||
| 16 | B1 | 2224 | 2169 | ||||
| 17 | B1 | 951 | 928 | ||||
| 18 | B1 | 592 | 578 | ||||
| 19 | B1 | 298 | 290 | ||||
| 20 | B1 | 93 | 90 | ||||
| 21 | B2 | 2244 | 2189 | ||||
| 22 | B2 | 2228 | 2173 | ||||
| 23 | B2 | 944 | 921 | ||||
| 24 | B2 | 875 | 853 | ||||
| 25 | B2 | 706 | 689 | ||||
| 26 | B2 | 459 | 447 | ||||
| 27 | B2 | 426 | 415 |
| A | B | C |
|---|---|---|
| 0.29181 | 0.06694 | 0.05776 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.935 |
| Si2 | 0.000 | 1.927 | -0.437 |
| Si3 | 0.000 | -1.927 | -0.437 |
| H4 | 1.213 | 0.000 | 1.808 |
| H5 | -1.213 | 0.000 | 1.808 |
| H6 | 0.000 | 3.179 | 0.375 |
| H7 | 0.000 | -3.179 | 0.375 |
| H8 | 1.211 | 1.916 | -1.308 |
| H9 | -1.211 | 1.916 | -1.308 |
| H10 | -1.211 | -1.916 | -1.308 |
| H11 | 1.211 | -1.916 | -1.308 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3654 | 2.3654 | 1.4945 | 1.4945 | 3.2276 | 3.2276 | 3.1888 | 3.1888 | 3.1888 | 3.1888 | Si2 | 2.3654 | 3.8542 | 3.1976 | 3.1976 | 1.4913 | 5.1696 | 1.4919 | 1.4919 | 4.1225 | 4.1225 | Si3 | 2.3654 | 3.8542 | 3.1976 | 3.1976 | 5.1696 | 1.4913 | 4.1225 | 4.1225 | 1.4919 | 1.4919 | H4 | 1.4945 | 3.1976 | 3.1976 | 2.4254 | 3.6918 | 3.6918 | 3.6581 | 4.3883 | 4.3883 | 3.6581 | H5 | 1.4945 | 3.1976 | 3.1976 | 2.4254 | 3.6918 | 3.6918 | 4.3883 | 3.6581 | 3.6581 | 4.3883 | H6 | 3.2276 | 1.4913 | 5.1696 | 3.6918 | 3.6918 | 6.3570 | 2.4271 | 2.4271 | 5.5001 | 5.5001 | H7 | 3.2276 | 5.1696 | 1.4913 | 3.6918 | 3.6918 | 6.3570 | 5.5001 | 5.5001 | 2.4271 | 2.4271 | H8 | 3.1888 | 1.4919 | 4.1225 | 3.6581 | 4.3883 | 2.4271 | 5.5001 | 2.4223 | 4.5334 | 3.8320 | H9 | 3.1888 | 1.4919 | 4.1225 | 4.3883 | 3.6581 | 2.4271 | 5.5001 | 2.4223 | 3.8320 | 4.5334 | H10 | 3.1888 | 4.1225 | 1.4919 | 4.3883 | 3.6581 | 5.5001 | 2.4271 | 4.5334 | 3.8320 | 2.4223 | H11 | 3.1888 | 4.1225 | 1.4919 | 3.6581 | 4.3883 | 5.5001 | 2.4271 | 3.8320 | 4.5334 | 2.4223 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.606 | S1 | S2 | H8 | 109.424 | |
| S1 | S2 | H9 | 109.424 | S1 | S3 | H7 | 111.606 | |
| S1 | S3 | H10 | 109.424 | S1 | S3 | H11 | 109.424 | |
| S2 | S1 | S3 | 109.113 | S2 | S1 | H4 | 109.810 | |
| S2 | S1 | H5 | 109.810 | S3 | S1 | H4 | 109.810 | |
| S3 | S1 | H5 | 109.810 | H4 | S1 | H5 | 108.478 | |
| H6 | S2 | H8 | 108.894 | H6 | S2 | H9 | 108.894 | |
| H7 | S3 | H10 | 108.894 | H7 | S3 | H11 | 108.894 | |
| H8 | S2 | H9 | 108.543 | H10 | S3 | H11 | 108.543 |