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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 | -871.726141 |
| Energy at 298.15K | -871.733785 |
| HF Energy | -871.385457 |
| Nuclear repulsion energy | 192.452309 |
| 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 | 2250 | 2250 | ||||
| 2 | A1 | 2235 | 2235 | ||||
| 3 | A1 | 2211 | 2211 | ||||
| 4 | A1 | 955 | 955 | ||||
| 5 | A1 | 932 | 932 | ||||
| 6 | A1 | 901 | 901 | ||||
| 7 | A1 | 578 | 578 | ||||
| 8 | A1 | 402 | 402 | ||||
| 9 | A1 | 100 | 100 | ||||
| 10 | A2 | 2245 | 2245 | ||||
| 11 | A2 | 944 | 944 | ||||
| 12 | A2 | 721 | 721 | ||||
| 13 | A2 | 426 | 426 | ||||
| 14 | A2 | 77 | 77 | ||||
| 15 | B1 | 2250 | 2250 | ||||
| 16 | B1 | 2223 | 2223 | ||||
| 17 | B1 | 948 | 948 | ||||
| 18 | B1 | 610 | 610 | ||||
| 19 | B1 | 316 | 316 | ||||
| 20 | B1 | 97 | 97 | ||||
| 21 | B2 | 2248 | 2248 | ||||
| 22 | B2 | 2230 | 2230 | ||||
| 23 | B2 | 946 | 946 | ||||
| 24 | B2 | 893 | 893 | ||||
| 25 | B2 | 743 | 743 | ||||
| 26 | B2 | 485 | 485 | ||||
| 27 | B2 | 446 | 446 |
| A | B | C |
|---|---|---|
| 0.31197 | 0.06598 | 0.05777 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.887 |
| Si2 | 0.000 | 1.941 | -0.417 |
| Si3 | 0.000 | -1.941 | -0.417 |
| H4 | 1.209 | 0.000 | 1.773 |
| H5 | -1.209 | 0.000 | 1.773 |
| H6 | 0.000 | 3.165 | 0.441 |
| H7 | 0.000 | -3.165 | 0.441 |
| H8 | 1.212 | 1.972 | -1.292 |
| H9 | -1.212 | 1.972 | -1.292 |
| H10 | -1.212 | -1.972 | -1.292 |
| H11 | 1.212 | -1.972 | -1.292 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3380 | 2.3380 | 1.4990 | 1.4990 | 3.1959 | 3.1959 | 3.1791 | 3.1791 | 3.1791 | 3.1791 | Si2 | 2.3380 | 3.8817 | 3.1659 | 3.1659 | 1.4946 | 5.1772 | 1.4952 | 1.4952 | 4.1890 | 4.1890 | Si3 | 2.3380 | 3.8817 | 3.1659 | 3.1659 | 5.1772 | 1.4946 | 4.1890 | 4.1890 | 1.4952 | 1.4952 | H4 | 1.4990 | 3.1659 | 3.1659 | 2.4185 | 3.6401 | 3.6401 | 3.6449 | 4.3755 | 4.3755 | 3.6449 | H5 | 1.4990 | 3.1659 | 3.1659 | 2.4185 | 3.6401 | 3.6401 | 4.3755 | 3.6449 | 3.6449 | 4.3755 | H6 | 3.1959 | 1.4946 | 5.1772 | 3.6401 | 3.6401 | 6.3294 | 2.4279 | 2.4279 | 5.5554 | 5.5554 | H7 | 3.1959 | 5.1772 | 1.4946 | 3.6401 | 3.6401 | 6.3294 | 5.5554 | 5.5554 | 2.4279 | 2.4279 | H8 | 3.1791 | 1.4952 | 4.1890 | 3.6449 | 4.3755 | 2.4279 | 5.5554 | 2.4230 | 4.6295 | 3.9447 | H9 | 3.1791 | 1.4952 | 4.1890 | 4.3755 | 3.6449 | 2.4279 | 5.5554 | 2.4230 | 3.9447 | 4.6295 | H10 | 3.1791 | 4.1890 | 1.4952 | 4.3755 | 3.6449 | 5.5554 | 2.4279 | 4.6295 | 3.9447 | 2.4230 | H11 | 3.1791 | 4.1890 | 1.4952 | 3.6449 | 4.3755 | 5.5554 | 2.4279 | 3.9447 | 4.6295 | 2.4230 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.082 | S1 | S2 | H8 | 110.121 | |
| S1 | S2 | H9 | 110.121 | S1 | S3 | H7 | 111.082 | |
| S1 | S3 | H10 | 110.121 | S1 | S3 | H11 | 110.121 | |
| S2 | S1 | S3 | 112.229 | S2 | S1 | H4 | 109.239 | |
| S2 | S1 | H5 | 109.239 | S3 | S1 | H4 | 109.239 | |
| S3 | S1 | H5 | 109.239 | H4 | S1 | H5 | 107.542 | |
| H6 | S2 | H8 | 108.599 | H6 | S2 | H9 | 108.599 | |
| H7 | S3 | H10 | 108.599 | H7 | S3 | H11 | 108.599 | |
| H8 | S2 | H9 | 108.249 | H10 | S3 | H11 | 108.249 |