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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 | -871.915304 |
| Energy at 298.15K | -871.922995 |
| HF Energy | -871.496260 |
| Nuclear repulsion energy | 193.152245 |
| 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 | 2286 | 2171 | 123.89 | |||
| 2 | A1 | 2278 | 2163 | 26.76 | |||
| 3 | A1 | 2258 | 2145 | 65.24 | |||
| 4 | A1 | 977 | 928 | 75.18 | |||
| 5 | A1 | 950 | 902 | 1.31 | |||
| 6 | A1 | 912 | 866 | 204.94 | |||
| 7 | A1 | 577 | 548 | 6.10 | |||
| 8 | A1 | 398 | 378 | 0.55 | |||
| 9 | A1 | 93 | 89 | 1.38 | |||
| 10 | A2 | 2282 | 2167 | 0.00 | |||
| 11 | A2 | 969 | 921 | 0.00 | |||
| 12 | A2 | 719 | 683 | 0.00 | |||
| 13 | A2 | 421 | 400 | 0.00 | |||
| 14 | A2 | 80 | 76 | 0.00 | |||
| 15 | B1 | 2287 | 2172 | 236.71 | |||
| 16 | B1 | 2266 | 2152 | 19.35 | |||
| 17 | B1 | 974 | 925 | 81.64 | |||
| 18 | B1 | 606 | 575 | 9.94 | |||
| 19 | B1 | 316 | 301 | 20.89 | |||
| 20 | B1 | 99 | 94 | 0.08 | |||
| 21 | B2 | 2285 | 2170 | 93.40 | |||
| 22 | B2 | 2274 | 2159 | 80.62 | |||
| 23 | B2 | 970 | 921 | 41.34 | |||
| 24 | B2 | 898 | 853 | 338.11 | |||
| 25 | B2 | 728 | 691 | 273.88 | |||
| 26 | B2 | 473 | 449 | 8.10 | |||
| 27 | B2 | 438 | 416 | 20.29 |
| A | B | C |
|---|---|---|
| 0.30243 | 0.06732 | 0.05839 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.914 |
| Si2 | 0.000 | 1.922 | -0.428 |
| Si3 | 0.000 | -1.922 | -0.428 |
| H4 | 1.201 | 0.000 | 1.781 |
| H5 | -1.201 | 0.000 | 1.781 |
| H6 | 0.000 | 3.149 | 0.397 |
| H7 | 0.000 | -3.149 | 0.397 |
| H8 | 1.201 | 1.925 | -1.290 |
| H9 | -1.201 | 1.925 | -1.290 |
| H10 | -1.201 | -1.925 | -1.290 |
| H11 | 1.201 | -1.925 | -1.290 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3442 | 2.3442 | 1.4814 | 1.4814 | 3.1912 | 3.1912 | 3.1633 | 3.1633 | 3.1633 | 3.1633 | Si2 | 2.3442 | 3.8446 | 3.1650 | 3.1650 | 1.4782 | 5.1380 | 1.4788 | 1.4788 | 4.1219 | 4.1219 | Si3 | 2.3442 | 3.8446 | 3.1650 | 3.1650 | 5.1380 | 1.4782 | 4.1219 | 4.1219 | 1.4788 | 1.4788 | H4 | 1.4814 | 3.1650 | 3.1650 | 2.4017 | 3.6434 | 3.6434 | 3.6247 | 4.3485 | 4.3485 | 3.6247 | H5 | 1.4814 | 3.1650 | 3.1650 | 2.4017 | 3.6434 | 3.6434 | 4.3485 | 3.6247 | 3.6247 | 4.3485 | H6 | 3.1912 | 1.4782 | 5.1380 | 3.6434 | 3.6434 | 6.2981 | 2.4057 | 2.4057 | 5.4806 | 5.4806 | H7 | 3.1912 | 5.1380 | 1.4782 | 3.6434 | 3.6434 | 6.2981 | 5.4806 | 5.4806 | 2.4057 | 2.4057 | H8 | 3.1633 | 1.4788 | 4.1219 | 3.6247 | 4.3485 | 2.4057 | 5.4806 | 2.4029 | 4.5386 | 3.8503 | H9 | 3.1633 | 1.4788 | 4.1219 | 4.3485 | 3.6247 | 2.4057 | 5.4806 | 2.4029 | 3.8503 | 4.5386 | H10 | 3.1633 | 4.1219 | 1.4788 | 4.3485 | 3.6247 | 5.4806 | 2.4057 | 4.5386 | 3.8503 | 2.4029 | H11 | 3.1633 | 4.1219 | 1.4788 | 3.6247 | 4.3485 | 5.4806 | 2.4057 | 3.8503 | 4.5386 | 2.4029 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.174 | S1 | S2 | H8 | 109.588 | |
| S1 | S2 | H9 | 109.588 | S1 | S3 | H7 | 111.174 | |
| S1 | S3 | H10 | 109.588 | S1 | S3 | H11 | 109.588 | |
| S2 | S1 | S3 | 110.177 | S2 | S1 | H4 | 109.580 | |
| S2 | S1 | H5 | 109.580 | S3 | S1 | H4 | 109.580 | |
| S3 | S1 | H5 | 109.580 | H4 | S1 | H5 | 108.313 | |
| H6 | S2 | H8 | 108.887 | H6 | S2 | H9 | 108.887 | |
| H7 | S3 | H10 | 108.887 | H7 | S3 | H11 | 108.887 | |
| H8 | S2 | H9 | 108.673 | H10 | S3 | H11 | 108.673 |