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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.846216 |
| Energy at 298.15K | -871.853938 |
| HF Energy | -871.475315 |
| Nuclear repulsion energy | 193.081557 |
| 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 | 2276 | 2148 | 128.28 | |||
| 2 | A1 | 2266 | 2138 | 24.20 | |||
| 3 | A1 | 2246 | 2119 | 67.40 | |||
| 4 | A1 | 979 | 923 | 73.95 | |||
| 5 | A1 | 952 | 898 | 1.68 | |||
| 6 | A1 | 912 | 861 | 207.55 | |||
| 7 | A1 | 579 | 546 | 6.14 | |||
| 8 | A1 | 398 | 376 | 0.54 | |||
| 9 | A1 | 94 | 88 | 1.38 | |||
| 10 | A2 | 2272 | 2144 | 0.00 | |||
| 11 | A2 | 971 | 916 | 0.00 | |||
| 12 | A2 | 721 | 680 | 0.00 | |||
| 13 | A2 | 421 | 397 | 0.00 | |||
| 14 | A2 | 86 | 81 | 0.00 | |||
| 15 | B1 | 2277 | 2148 | 236.98 | |||
| 16 | B1 | 2255 | 2127 | 22.21 | |||
| 17 | B1 | 975 | 920 | 81.12 | |||
| 18 | B1 | 608 | 574 | 9.80 | |||
| 19 | B1 | 319 | 301 | 21.28 | |||
| 20 | B1 | 104 | 98 | 0.09 | |||
| 21 | B2 | 2275 | 2146 | 90.47 | |||
| 22 | B2 | 2262 | 2134 | 86.68 | |||
| 23 | B2 | 971 | 916 | 41.35 | |||
| 24 | B2 | 900 | 849 | 336.20 | |||
| 25 | B2 | 728 | 687 | 286.67 | |||
| 26 | B2 | 474 | 447 | 8.49 | |||
| 27 | B2 | 439 | 415 | 20.38 |
| A | B | C |
|---|---|---|
| 0.30264 | 0.06724 | 0.05834 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.913 |
| Si2 | 0.000 | 1.923 | -0.428 |
| Si3 | 0.000 | -1.923 | -0.428 |
| H4 | 1.201 | 0.000 | 1.782 |
| H5 | -1.201 | 0.000 | 1.782 |
| H6 | 0.000 | 3.152 | 0.397 |
| H7 | 0.000 | -3.152 | 0.397 |
| H8 | 1.202 | 1.928 | -1.291 |
| H9 | -1.202 | 1.928 | -1.291 |
| H10 | -1.202 | -1.928 | -1.291 |
| H11 | 1.202 | -1.928 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3443 | 2.3443 | 1.4827 | 1.4827 | 3.1935 | 3.1935 | 3.1654 | 3.1654 | 3.1654 | 3.1654 | Si2 | 2.3443 | 3.8465 | 3.1662 | 3.1662 | 1.4792 | 5.1413 | 1.4797 | 1.4797 | 4.1261 | 4.1261 | Si3 | 2.3443 | 3.8465 | 3.1662 | 3.1662 | 5.1413 | 1.4792 | 4.1261 | 4.1261 | 1.4797 | 1.4797 | H4 | 1.4827 | 3.1662 | 3.1662 | 2.4020 | 3.6462 | 3.6462 | 3.6282 | 4.3516 | 4.3516 | 3.6282 | H5 | 1.4827 | 3.1662 | 3.1662 | 2.4020 | 3.6462 | 3.6462 | 4.3516 | 3.6282 | 3.6282 | 4.3516 | H6 | 3.1935 | 1.4792 | 5.1413 | 3.6462 | 3.6462 | 6.3030 | 2.4058 | 2.4058 | 5.4861 | 5.4861 | H7 | 3.1935 | 5.1413 | 1.4792 | 3.6462 | 3.6462 | 6.3030 | 5.4861 | 5.4861 | 2.4058 | 2.4058 | H8 | 3.1654 | 1.4797 | 4.1261 | 3.6282 | 4.3516 | 2.4058 | 5.4861 | 2.4033 | 4.5444 | 3.8568 | H9 | 3.1654 | 1.4797 | 4.1261 | 4.3516 | 3.6282 | 2.4058 | 5.4861 | 2.4033 | 3.8568 | 4.5444 | H10 | 3.1654 | 4.1261 | 1.4797 | 4.3516 | 3.6282 | 5.4861 | 2.4058 | 4.5444 | 3.8568 | 2.4033 | H11 | 3.1654 | 4.1261 | 1.4797 | 3.6282 | 4.3516 | 5.4861 | 2.4058 | 3.8568 | 4.5444 | 2.4033 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.263 | S1 | S2 | H8 | 109.663 | |
| S1 | S2 | H9 | 109.663 | S1 | S3 | H7 | 111.263 | |
| S1 | S3 | H10 | 109.663 | S1 | S3 | H11 | 109.663 | |
| S2 | S1 | S3 | 110.252 | S2 | S1 | H4 | 109.591 | |
| S2 | S1 | H5 | 109.591 | S3 | S1 | H4 | 109.591 | |
| S3 | S1 | H5 | 109.591 | H4 | S1 | H5 | 108.194 | |
| H6 | S2 | H8 | 108.798 | H6 | S2 | H9 | 108.798 | |
| H7 | S3 | H10 | 108.798 | H7 | S3 | H11 | 108.798 | |
| H8 | S2 | H9 | 108.604 | H10 | S3 | H11 | 108.604 |