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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 | -871.880947 |
| Energy at 298.15K | -871.888613 |
| HF Energy | -871.483598 |
| Nuclear repulsion energy | 192.879596 |
| 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 | 2279 | 2279 | 123.22 | |||
| 2 | A1 | 2267 | 2267 | 28.27 | |||
| 3 | A1 | 2249 | 2249 | 70.58 | |||
| 4 | A1 | 974 | 974 | 73.84 | |||
| 5 | A1 | 948 | 948 | 0.56 | |||
| 6 | A1 | 907 | 907 | 209.09 | |||
| 7 | A1 | 574 | 574 | 5.94 | |||
| 8 | A1 | 398 | 398 | 0.54 | |||
| 9 | A1 | 92 | 92 | 1.40 | |||
| 10 | A2 | 2274 | 2274 | 0.00 | |||
| 11 | A2 | 967 | 967 | 0.00 | |||
| 12 | A2 | 717 | 717 | 0.00 | |||
| 13 | A2 | 419 | 419 | 0.00 | |||
| 14 | A2 | 85 | 85 | 0.00 | |||
| 15 | B1 | 2279 | 2279 | 245.72 | |||
| 16 | B1 | 2259 | 2259 | 18.73 | |||
| 17 | B1 | 971 | 971 | 81.16 | |||
| 18 | B1 | 603 | 603 | 9.83 | |||
| 19 | B1 | 315 | 315 | 21.15 | |||
| 20 | B1 | 104 | 104 | 0.07 | |||
| 21 | B2 | 2278 | 2278 | 98.86 | |||
| 22 | B2 | 2263 | 2263 | 81.12 | |||
| 23 | B2 | 967 | 967 | 41.62 | |||
| 24 | B2 | 894 | 894 | 333.60 | |||
| 25 | B2 | 722 | 722 | 276.73 | |||
| 26 | B2 | 472 | 472 | 8.34 | |||
| 27 | B2 | 436 | 436 | 20.76 |
| A | B | C |
|---|---|---|
| 0.29875 | 0.06744 | 0.05836 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.921 |
| Si2 | 0.000 | 1.920 | -0.431 |
| Si3 | 0.000 | -1.920 | -0.431 |
| H4 | 1.203 | 0.000 | 1.791 |
| H5 | -1.203 | 0.000 | 1.791 |
| H6 | 0.000 | 3.157 | 0.384 |
| H7 | 0.000 | -3.157 | 0.384 |
| H8 | 1.203 | 1.916 | -1.296 |
| H9 | -1.203 | 1.916 | -1.296 |
| H10 | -1.203 | -1.916 | -1.296 |
| H11 | 1.203 | -1.916 | -1.296 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3487 | 2.3487 | 1.4845 | 1.4845 | 3.2024 | 3.2024 | 3.1678 | 3.1678 | 3.1678 | 3.1678 | Si2 | 2.3487 | 3.8405 | 3.1735 | 3.1735 | 1.4812 | 5.1423 | 1.4820 | 1.4820 | 4.1124 | 4.1124 | Si3 | 2.3487 | 3.8405 | 3.1735 | 3.1735 | 5.1423 | 1.4812 | 4.1124 | 4.1124 | 1.4820 | 1.4820 | H4 | 1.4845 | 3.1735 | 3.1735 | 2.4069 | 3.6597 | 3.6597 | 3.6327 | 4.3577 | 4.3577 | 3.6327 | H5 | 1.4845 | 3.1735 | 3.1735 | 2.4069 | 3.6597 | 3.6597 | 4.3577 | 3.6327 | 3.6327 | 4.3577 | H6 | 3.2024 | 1.4812 | 5.1423 | 3.6597 | 3.6597 | 6.3140 | 2.4105 | 2.4105 | 5.4776 | 5.4776 | H7 | 3.2024 | 5.1423 | 1.4812 | 3.6597 | 3.6597 | 6.3140 | 5.4776 | 5.4776 | 2.4105 | 2.4105 | H8 | 3.1678 | 1.4820 | 4.1124 | 3.6327 | 4.3577 | 2.4105 | 5.4776 | 2.4069 | 4.5249 | 3.8317 | H9 | 3.1678 | 1.4820 | 4.1124 | 4.3577 | 3.6327 | 2.4105 | 5.4776 | 2.4069 | 3.8317 | 4.5249 | H10 | 3.1678 | 4.1124 | 1.4820 | 4.3577 | 3.6327 | 5.4776 | 2.4105 | 4.5249 | 3.8317 | 2.4069 | H11 | 3.1678 | 4.1124 | 1.4820 | 3.6327 | 4.3577 | 5.4776 | 2.4105 | 3.8317 | 4.5249 | 2.4069 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.458 | S1 | S2 | H8 | 109.488 | |
| S1 | S2 | H9 | 109.488 | S1 | S3 | H7 | 111.458 | |
| S1 | S3 | H10 | 109.488 | S1 | S3 | H11 | 109.488 | |
| S2 | S1 | S3 | 109.685 | S2 | S1 | H4 | 109.703 | |
| S2 | S1 | H5 | 109.703 | S3 | S1 | H4 | 109.703 | |
| S3 | S1 | H5 | 109.703 | H4 | S1 | H5 | 108.325 | |
| H6 | S2 | H8 | 108.880 | H6 | S2 | H9 | 108.880 | |
| H7 | S3 | H10 | 108.880 | H7 | S3 | H11 | 108.880 | |
| H8 | S2 | H9 | 108.596 | H10 | S3 | H11 | 108.596 |