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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 | -872.899369 |
| Energy at 298.15K | -872.907146 |
| HF Energy | -871.488604 |
| Nuclear repulsion energy | 193.301988 |
| 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 | 2276 | 124.75 | |||
| 2 | A1 | 2266 | 2266 | 24.70 | |||
| 3 | A1 | 2247 | 2247 | 70.35 | |||
| 4 | A1 | 980 | 980 | 76.17 | |||
| 5 | A1 | 955 | 955 | 1.91 | |||
| 6 | A1 | 915 | 915 | 201.29 | |||
| 7 | A1 | 578 | 578 | 6.33 | |||
| 8 | A1 | 397 | 397 | 0.57 | |||
| 9 | A1 | 95 | 95 | 1.46 | |||
| 10 | A2 | 2272 | 2272 | 0.00 | |||
| 11 | A2 | 972 | 972 | 0.00 | |||
| 12 | A2 | 722 | 722 | 0.00 | |||
| 13 | A2 | 426 | 426 | 0.00 | |||
| 14 | A2 | 91 | 91 | 0.00 | |||
| 15 | B1 | 2277 | 2277 | 234.84 | |||
| 16 | B1 | 2256 | 2256 | 20.67 | |||
| 17 | B1 | 976 | 976 | 79.73 | |||
| 18 | B1 | 608 | 608 | 9.70 | |||
| 19 | B1 | 323 | 323 | 21.20 | |||
| 20 | B1 | 105 | 105 | 0.08 | |||
| 21 | B2 | 2275 | 2275 | 87.69 | |||
| 22 | B2 | 2261 | 2261 | 87.24 | |||
| 23 | B2 | 972 | 972 | 38.73 | |||
| 24 | B2 | 903 | 903 | 331.21 | |||
| 25 | B2 | 732 | 732 | 291.95 | |||
| 26 | B2 | 475 | 475 | 8.13 | |||
| 27 | B2 | 444 | 444 | 20.37 |
| A | B | C |
|---|---|---|
| 0.30581 | 0.06712 | 0.05835 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.906 |
| Si2 | 0.000 | 1.925 | -0.425 |
| Si3 | 0.000 | -1.925 | -0.425 |
| H4 | 1.197 | 0.000 | 1.776 |
| H5 | -1.197 | 0.000 | 1.776 |
| H6 | 0.000 | 3.147 | 0.403 |
| H7 | 0.000 | -3.147 | 0.403 |
| H8 | 1.199 | 1.937 | -1.288 |
| H9 | -1.199 | 1.937 | -1.288 |
| H10 | -1.199 | -1.937 | -1.288 |
| H11 | 1.199 | -1.937 | -1.288 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3405 | 2.3405 | 1.4795 | 1.4795 | 3.1875 | 3.1875 | 3.1630 | 3.1630 | 3.1630 | 3.1630 | Si2 | 2.3405 | 3.8502 | 3.1595 | 3.1595 | 1.4763 | 5.1397 | 1.4769 | 1.4769 | 4.1353 | 4.1353 | Si3 | 2.3405 | 3.8502 | 3.1595 | 3.1595 | 5.1397 | 1.4763 | 4.1353 | 4.1353 | 1.4769 | 1.4769 | H4 | 1.4795 | 3.1595 | 3.1595 | 2.3937 | 3.6366 | 3.6366 | 3.6251 | 4.3450 | 4.3450 | 3.6251 | H5 | 1.4795 | 3.1595 | 3.1595 | 2.3937 | 3.6366 | 3.6366 | 4.3450 | 3.6251 | 3.6251 | 4.3450 | H6 | 3.1875 | 1.4763 | 5.1397 | 3.6366 | 3.6366 | 6.2950 | 2.3997 | 2.3997 | 5.4911 | 5.4911 | H7 | 3.1875 | 5.1397 | 1.4763 | 3.6366 | 3.6366 | 6.2950 | 5.4911 | 5.4911 | 2.3997 | 2.3997 | H8 | 3.1630 | 1.4769 | 4.1353 | 3.6251 | 4.3450 | 2.3997 | 5.4911 | 2.3971 | 4.5565 | 3.8750 | H9 | 3.1630 | 1.4769 | 4.1353 | 4.3450 | 3.6251 | 2.3997 | 5.4911 | 2.3971 | 3.8750 | 4.5565 | H10 | 3.1630 | 4.1353 | 1.4769 | 4.3450 | 3.6251 | 5.4911 | 2.3997 | 4.5565 | 3.8750 | 2.3971 | H11 | 3.1630 | 4.1353 | 1.4769 | 3.6251 | 4.3450 | 5.4911 | 2.3997 | 3.8750 | 4.5565 | 2.3971 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.233 | S1 | S2 | H8 | 109.829 | |
| S1 | S2 | H9 | 109.829 | S1 | S3 | H7 | 111.233 | |
| S1 | S3 | H10 | 109.829 | S1 | S3 | H11 | 109.829 | |
| S2 | S1 | S3 | 110.672 | S2 | S1 | H4 | 109.534 | |
| S2 | S1 | H5 | 109.534 | S3 | S1 | H4 | 109.534 | |
| S3 | S1 | H5 | 109.534 | H4 | S1 | H5 | 107.988 | |
| H6 | S2 | H8 | 108.700 | H6 | S2 | H9 | 108.700 | |
| H7 | S3 | H10 | 108.700 | H7 | S3 | H11 | 108.700 | |
| H8 | S2 | H9 | 108.492 | H10 | S3 | H11 | 108.492 |