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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 | -871.952465 |
| Energy at 298.15K | -871.960200 |
| HF Energy | -871.451726 |
| Nuclear repulsion energy | 191.913648 |
| 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 | 2247 | 2148 | ||||
| 2 | A1 | 2235 | 2137 | ||||
| 3 | A1 | 2214 | 2116 | ||||
| 4 | A1 | 964 | 922 | ||||
| 5 | A1 | 941 | 900 | ||||
| 6 | A1 | 905 | 865 | ||||
| 7 | A1 | 578 | 553 | ||||
| 8 | A1 | 393 | 376 | ||||
| 9 | A1 | 99 | 95 | ||||
| 10 | A2 | 2242 | 2144 | ||||
| 11 | A2 | 954 | 912 | ||||
| 12 | A2 | 724 | 692 | ||||
| 13 | A2 | 434 | 415 | ||||
| 14 | A2 | 86 | 82 | ||||
| 15 | B1 | 2247 | 2148 | ||||
| 16 | B1 | 2224 | 2126 | ||||
| 17 | B1 | 958 | 916 | ||||
| 18 | B1 | 610 | 583 | ||||
| 19 | B1 | 324 | 310 | ||||
| 20 | B1 | 103 | 99 | ||||
| 21 | B2 | 2245 | 2147 | ||||
| 22 | B2 | 2230 | 2132 | ||||
| 23 | B2 | 956 | 914 | ||||
| 24 | B2 | 896 | 856 | ||||
| 25 | B2 | 737 | 704 | ||||
| 26 | B2 | 473 | 452 | ||||
| 27 | B2 | 446 | 426 |
| A | B | C |
|---|---|---|
| 0.30692 | 0.06558 | 0.05725 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.901 |
| Si2 | 0.000 | 1.949 | -0.423 |
| Si3 | 0.000 | -1.949 | -0.423 |
| H4 | 1.203 | 0.000 | 1.776 |
| H5 | -1.203 | 0.000 | 1.776 |
| H6 | 0.000 | 3.167 | 0.424 |
| H7 | 0.000 | -3.167 | 0.424 |
| H8 | 1.205 | 1.969 | -1.291 |
| H9 | -1.205 | 1.969 | -1.291 |
| H10 | -1.205 | -1.969 | -1.291 |
| H11 | 1.205 | -1.969 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3559 | 2.3559 | 1.4879 | 1.4879 | 3.2027 | 3.2027 | 3.1830 | 3.1830 | 3.1830 | 3.1830 | Si2 | 2.3559 | 3.8971 | 3.1751 | 3.1751 | 1.4841 | 5.1853 | 1.4847 | 1.4847 | 4.1895 | 4.1895 | Si3 | 2.3559 | 3.8971 | 3.1751 | 3.1751 | 5.1853 | 1.4841 | 4.1895 | 4.1895 | 1.4847 | 1.4847 | H4 | 1.4879 | 3.1751 | 3.1751 | 2.4067 | 3.6477 | 3.6477 | 3.6442 | 4.3680 | 4.3680 | 3.6442 | H5 | 1.4879 | 3.1751 | 3.1751 | 2.4067 | 3.6477 | 3.6477 | 4.3680 | 3.6442 | 3.6442 | 4.3680 | H6 | 3.2027 | 1.4841 | 5.1853 | 3.6477 | 3.6477 | 6.3341 | 2.4138 | 2.4138 | 5.5472 | 5.5472 | H7 | 3.2027 | 5.1853 | 1.4841 | 3.6477 | 3.6477 | 6.3341 | 5.5472 | 5.5472 | 2.4138 | 2.4138 | H8 | 3.1830 | 1.4847 | 4.1895 | 3.6442 | 4.3680 | 2.4138 | 5.5472 | 2.4096 | 4.6169 | 3.9382 | H9 | 3.1830 | 1.4847 | 4.1895 | 4.3680 | 3.6442 | 2.4138 | 5.5472 | 2.4096 | 3.9382 | 4.6169 | H10 | 3.1830 | 4.1895 | 1.4847 | 4.3680 | 3.6442 | 5.5472 | 2.4138 | 4.6169 | 3.9382 | 2.4096 | H11 | 3.1830 | 4.1895 | 1.4847 | 3.6442 | 4.3680 | 5.5472 | 2.4138 | 3.9382 | 4.6169 | 2.4096 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.988 | S1 | S2 | H8 | 109.864 | |
| S1 | S2 | H9 | 109.864 | S1 | S3 | H7 | 110.988 | |
| S1 | S3 | H10 | 109.864 | S1 | S3 | H11 | 109.864 | |
| S2 | S1 | S3 | 111.606 | S2 | S1 | H4 | 109.302 | |
| S2 | S1 | H5 | 109.302 | S3 | S1 | H4 | 109.302 | |
| S3 | S1 | H5 | 109.302 | H4 | S1 | H5 | 107.954 | |
| H6 | S2 | H8 | 108.795 | H6 | S2 | H9 | 108.795 | |
| H7 | S3 | H10 | 108.795 | H7 | S3 | H11 | 108.795 | |
| H8 | S2 | H9 | 108.484 | H10 | S3 | H11 | 108.484 |