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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 | -871.853446 |
| Energy at 298.15K | -871.861098 |
| HF Energy | -871.436584 |
| Nuclear repulsion energy | 191.448081 |
| 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 | 2155 | ||||
| 2 | A1 | 2234 | 2143 | ||||
| 3 | A1 | 2217 | 2126 | ||||
| 4 | A1 | 957 | 918 | ||||
| 5 | A1 | 933 | 895 | ||||
| 6 | A1 | 896 | 860 | ||||
| 7 | A1 | 567 | 544 | ||||
| 8 | A1 | 389 | 373 | ||||
| 9 | A1 | 96 | 92 | ||||
| 10 | A2 | 2243 | 2151 | ||||
| 11 | A2 | 949 | 910 | ||||
| 12 | A2 | 710 | 681 | ||||
| 13 | A2 | 421 | 404 | ||||
| 14 | A2 | 90 | 86 | ||||
| 15 | B1 | 2247 | 2155 | ||||
| 16 | B1 | 2228 | 2136 | ||||
| 17 | B1 | 953 | 914 | ||||
| 18 | B1 | 597 | 573 | ||||
| 19 | B1 | 314 | 301 | ||||
| 20 | B1 | 102 | 98 | ||||
| 21 | B2 | 2245 | 2153 | ||||
| 22 | B2 | 2230 | 2138 | ||||
| 23 | B2 | 950 | 911 | ||||
| 24 | B2 | 884 | 847 | ||||
| 25 | B2 | 720 | 691 | ||||
| 26 | B2 | 467 | 448 | ||||
| 27 | B2 | 437 | 419 |
| A | B | C |
|---|---|---|
| 0.30018 | 0.06589 | 0.05729 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.914 |
| Si2 | 0.000 | 1.943 | -0.428 |
| Si3 | 0.000 | -1.943 | -0.428 |
| H4 | 1.210 | 0.000 | 1.795 |
| H5 | -1.210 | 0.000 | 1.795 |
| H6 | 0.000 | 3.180 | 0.408 |
| H7 | 0.000 | -3.180 | 0.408 |
| H8 | 1.212 | 1.954 | -1.302 |
| H9 | -1.212 | 1.954 | -1.302 |
| H10 | -1.212 | -1.954 | -1.302 |
| H11 | 1.212 | -1.954 | -1.302 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3613 | 2.3613 | 1.4967 | 1.4967 | 3.2199 | 3.2199 | 3.1936 | 3.1936 | 3.1936 | 3.1936 | Si2 | 2.3613 | 3.8855 | 3.1907 | 3.1907 | 1.4936 | 5.1907 | 1.4941 | 1.4941 | 4.1737 | 4.1737 | Si3 | 2.3613 | 3.8855 | 3.1907 | 3.1907 | 5.1907 | 1.4936 | 4.1737 | 4.1737 | 1.4941 | 1.4941 | H4 | 1.4967 | 3.1907 | 3.1907 | 2.4200 | 3.6740 | 3.6740 | 3.6620 | 4.3904 | 4.3904 | 3.6620 | H5 | 1.4967 | 3.1907 | 3.1907 | 2.4200 | 3.6740 | 3.6740 | 4.3904 | 3.6620 | 3.6620 | 4.3904 | H6 | 3.2199 | 1.4936 | 5.1907 | 3.6740 | 3.6740 | 6.3600 | 2.4284 | 2.4284 | 5.5459 | 5.5459 | H7 | 3.2199 | 5.1907 | 1.4936 | 3.6740 | 3.6740 | 6.3600 | 5.5459 | 5.5459 | 2.4284 | 2.4284 | H8 | 3.1936 | 1.4941 | 4.1737 | 3.6620 | 4.3904 | 2.4284 | 5.5459 | 2.4236 | 4.5991 | 3.9087 | H9 | 3.1936 | 1.4941 | 4.1737 | 4.3904 | 3.6620 | 2.4284 | 5.5459 | 2.4236 | 3.9087 | 4.5991 | H10 | 3.1936 | 4.1737 | 1.4941 | 4.3904 | 3.6620 | 5.5459 | 2.4284 | 4.5991 | 3.9087 | 2.4236 | H11 | 3.1936 | 4.1737 | 1.4941 | 3.6620 | 4.3904 | 5.5459 | 2.4284 | 3.9087 | 4.5991 | 2.4236 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.290 | S1 | S2 | H8 | 109.805 | |
| S1 | S2 | H9 | 109.805 | S1 | S3 | H7 | 111.290 | |
| S1 | S3 | H10 | 109.805 | S1 | S3 | H11 | 109.805 | |
| S2 | S1 | S3 | 110.722 | S2 | S1 | H4 | 109.544 | |
| S2 | S1 | H5 | 109.544 | S3 | S1 | H4 | 109.544 | |
| S3 | S1 | H5 | 109.544 | H4 | S1 | H5 | 107.891 | |
| H6 | S2 | H8 | 108.738 | H6 | S2 | H9 | 108.738 | |
| H7 | S3 | H10 | 108.738 | H7 | S3 | H11 | 108.738 | |
| H8 | S2 | H9 | 108.403 | H10 | S3 | H11 | 108.403 |