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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 | -867.026346 |
| Energy at 298.15K | -867.033799 |
| HF Energy | -866.798290 |
| Nuclear repulsion energy | 189.049073 |
| 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 | 2156 | 2091 | ||||
| 2 | A1 | 2143 | 2078 | ||||
| 3 | A1 | 2131 | 2067 | ||||
| 4 | A1 | 933 | 905 | ||||
| 5 | A1 | 904 | 877 | ||||
| 6 | A1 | 866 | 840 | ||||
| 7 | A1 | 559 | 542 | ||||
| 8 | A1 | 352 | 341 | ||||
| 9 | A1 | 100 | 97 | ||||
| 10 | A2 | 2153 | 2088 | ||||
| 11 | A2 | 926 | 898 | ||||
| 12 | A2 | 710 | 689 | ||||
| 13 | A2 | 431 | 418 | ||||
| 14 | A2 | 79 | 76 | ||||
| 15 | B1 | 2158 | 2093 | ||||
| 16 | B1 | 2146 | 2081 | ||||
| 17 | B1 | 930 | 902 | ||||
| 18 | B1 | 587 | 569 | ||||
| 19 | B1 | 296 | 287 | ||||
| 20 | B1 | 92 | 89 | ||||
| 21 | B2 | 2155 | 2090 | ||||
| 22 | B2 | 2137 | 2073 | ||||
| 23 | B2 | 927 | 899 | ||||
| 24 | B2 | 857 | 831 | ||||
| 25 | B2 | 706 | 685 | ||||
| 26 | B2 | 447 | 433 | ||||
| 27 | B2 | 411 | 398 |
| A | B | C |
|---|---|---|
| 0.28529 | 0.06487 | 0.05605 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.946 |
| Si2 | 0.000 | 1.959 | -0.442 |
| Si3 | 0.000 | -1.959 | -0.442 |
| H4 | 1.230 | 0.000 | 1.821 |
| H5 | -1.230 | 0.000 | 1.821 |
| H6 | 0.000 | 3.219 | 0.387 |
| H7 | 0.000 | -3.219 | 0.387 |
| H8 | 1.225 | 1.941 | -1.322 |
| H9 | -1.225 | 1.941 | -1.322 |
| H10 | -1.225 | -1.941 | -1.322 |
| H11 | 1.225 | -1.941 | -1.322 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.4007 | 2.4007 | 1.5098 | 1.5098 | 3.2668 | 3.2668 | 3.2267 | 3.2267 | 3.2267 | 3.2267 | Si2 | 2.4007 | 3.9175 | 3.2360 | 3.2360 | 1.5082 | 5.2434 | 1.5084 | 1.5084 | 4.1815 | 4.1815 | Si3 | 2.4007 | 3.9175 | 3.2360 | 3.2360 | 5.2434 | 1.5082 | 4.1815 | 4.1815 | 1.5084 | 1.5084 | H4 | 1.5098 | 3.2360 | 3.2360 | 2.4607 | 3.7322 | 3.7322 | 3.6939 | 4.4356 | 4.4356 | 3.6939 | H5 | 1.5098 | 3.2360 | 3.2360 | 2.4607 | 3.7322 | 3.7322 | 4.4356 | 3.6939 | 3.6939 | 4.4356 | H6 | 3.2668 | 1.5082 | 5.2434 | 3.7322 | 3.7322 | 6.4373 | 2.4602 | 2.4602 | 5.5718 | 5.5718 | H7 | 3.2668 | 5.2434 | 1.5082 | 3.7322 | 3.7322 | 6.4373 | 5.5718 | 5.5718 | 2.4602 | 2.4602 | H8 | 3.2267 | 1.5084 | 4.1815 | 3.6939 | 4.4356 | 2.4602 | 5.5718 | 2.4503 | 4.5911 | 3.8825 | H9 | 3.2267 | 1.5084 | 4.1815 | 4.4356 | 3.6939 | 2.4602 | 5.5718 | 2.4503 | 3.8825 | 4.5911 | H10 | 3.2267 | 4.1815 | 1.5084 | 4.4356 | 3.6939 | 5.5718 | 2.4602 | 4.5911 | 3.8825 | 2.4503 | H11 | 3.2267 | 4.1815 | 1.5084 | 3.6939 | 4.4356 | 5.5718 | 2.4602 | 3.8825 | 4.5911 | 2.4503 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.334 | S1 | S2 | H8 | 109.130 | |
| S1 | S2 | H9 | 109.130 | S1 | S3 | H7 | 111.334 | |
| S1 | S3 | H10 | 109.130 | S1 | S3 | H11 | 109.130 | |
| S2 | S1 | S3 | 109.358 | S2 | S1 | H4 | 109.577 | |
| S2 | S1 | H5 | 109.577 | S3 | S1 | H4 | 109.577 | |
| S3 | S1 | H5 | 109.577 | H4 | S1 | H5 | 109.163 | |
| H6 | S2 | H8 | 109.286 | H6 | S2 | H9 | 109.286 | |
| H7 | S3 | H10 | 109.286 | H7 | S3 | H11 | 109.286 | |
| H8 | S2 | H9 | 108.631 | H10 | S3 | H11 | 108.631 |