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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 | -867.341309 |
| Energy at 298.15K | -867.349194 |
| HF Energy | -867.073258 |
| Nuclear repulsion energy | 193.814134 |
| 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 | 2332 | 2179 | 147.07 | |||
| 2 | A1 | 2325 | 2173 | 11.14 | |||
| 3 | A1 | 2304 | 2153 | 80.08 | |||
| 4 | A1 | 994 | 928 | 74.87 | |||
| 5 | A1 | 972 | 909 | 14.47 | |||
| 6 | A1 | 939 | 877 | 210.35 | |||
| 7 | A1 | 603 | 564 | 8.77 | |||
| 8 | A1 | 417 | 390 | 0.72 | |||
| 9 | A1 | 105 | 98 | 1.59 | |||
| 10 | A2 | 2329 | 2176 | 0.00 | |||
| 11 | A2 | 984 | 920 | 0.00 | |||
| 12 | A2 | 755 | 705 | 0.00 | |||
| 13 | A2 | 450 | 421 | 0.00 | |||
| 14 | A2 | 84 | 78 | 0.00 | |||
| 15 | B1 | 2333 | 2180 | 242.78 | |||
| 16 | B1 | 2313 | 2161 | 25.81 | |||
| 17 | B1 | 988 | 923 | 91.05 | |||
| 18 | B1 | 632 | 591 | 11.62 | |||
| 19 | B1 | 328 | 307 | 22.49 | |||
| 20 | B1 | 103 | 96 | 0.02 | |||
| 21 | B2 | 2330 | 2178 | 69.63 | |||
| 22 | B2 | 2319 | 2167 | 115.78 | |||
| 23 | B2 | 986 | 921 | 37.43 | |||
| 24 | B2 | 931 | 870 | 343.24 | |||
| 25 | B2 | 768 | 718 | 294.55 | |||
| 26 | B2 | 497 | 465 | 6.03 | |||
| 27 | B2 | 467 | 437 | 22.38 |
| A | B | C |
|---|---|---|
| 0.30780 | 0.06772 | 0.05890 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.900 |
| Si2 | 0.000 | 1.915 | -0.422 |
| Si3 | 0.000 | -1.915 | -0.422 |
| H4 | 1.203 | 0.000 | 1.775 |
| H5 | -1.203 | 0.000 | 1.775 |
| H6 | 0.000 | 3.144 | 0.411 |
| H7 | 0.000 | -3.144 | 0.411 |
| H8 | 1.203 | 1.928 | -1.291 |
| H9 | -1.203 | 1.928 | -1.291 |
| H10 | -1.203 | -1.928 | -1.291 |
| H11 | 1.203 | -1.928 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3271 | 2.3271 | 1.4873 | 1.4873 | 3.1818 | 3.1818 | 3.1568 | 3.1568 | 3.1568 | 3.1568 | Si2 | 2.3271 | 3.8307 | 3.1528 | 3.1528 | 1.4844 | 5.1275 | 1.4846 | 1.4846 | 4.1199 | 4.1199 | Si3 | 2.3271 | 3.8307 | 3.1528 | 3.1528 | 5.1275 | 1.4844 | 4.1199 | 4.1199 | 1.4846 | 1.4846 | H4 | 1.4873 | 3.1528 | 3.1528 | 2.4055 | 3.6319 | 3.6319 | 3.6217 | 4.3481 | 4.3481 | 3.6217 | H5 | 1.4873 | 3.1528 | 3.1528 | 2.4055 | 3.6319 | 3.6319 | 4.3481 | 3.6217 | 3.6217 | 4.3481 | H6 | 3.1818 | 1.4844 | 5.1275 | 3.6319 | 3.6319 | 6.2880 | 2.4136 | 2.4136 | 5.4836 | 5.4836 | H7 | 3.1818 | 5.1275 | 1.4844 | 3.6319 | 3.6319 | 6.2880 | 5.4836 | 5.4836 | 2.4136 | 2.4136 | H8 | 3.1568 | 1.4846 | 4.1199 | 3.6217 | 4.3481 | 2.4136 | 5.4836 | 2.4069 | 4.5452 | 3.8556 | H9 | 3.1568 | 1.4846 | 4.1199 | 4.3481 | 3.6217 | 2.4136 | 5.4836 | 2.4069 | 3.8556 | 4.5452 | H10 | 3.1568 | 4.1199 | 1.4846 | 4.3481 | 3.6217 | 5.4836 | 2.4136 | 4.5452 | 3.8556 | 2.4069 | H11 | 3.1568 | 4.1199 | 1.4846 | 3.6217 | 4.3481 | 5.4836 | 2.4136 | 3.8556 | 4.5452 | 2.4069 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.257 | S1 | S2 | H8 | 109.844 | |
| S1 | S2 | H9 | 109.844 | S1 | S3 | H7 | 111.257 | |
| S1 | S3 | H10 | 109.844 | S1 | S3 | H11 | 109.844 | |
| S2 | S1 | S3 | 110.786 | S2 | S1 | H4 | 109.519 | |
| S2 | S1 | H5 | 109.519 | S3 | S1 | H4 | 109.519 | |
| S3 | S1 | H5 | 109.519 | H4 | S1 | H5 | 107.929 | |
| H6 | S2 | H8 | 108.762 | H6 | S2 | H9 | 108.762 | |
| H7 | S3 | H10 | 108.762 | H7 | S3 | H11 | 108.762 | |
| H8 | S2 | H9 | 108.309 | H10 | S3 | H11 | 108.309 |