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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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| A | B | C |
|---|---|---|
| 0.10409 | 0.10409 | 0.10409 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.115 | 2 | 6 | 1976Hellwege(II/7) | ED | ||
| rSiC | 1.875 | 1 | 2 | 1976Hellwege(II/7) | ED | ||
| aHCH | 109.8 | 6 | 2 | 7 | 1976Hellwege(II/7) | ||
| aHCSi | 109.2 | 1 | 2 | 6 | 1976Hellwege(II/7) | ED | |
| Bond Type | Count |
|---|---|
| C-Si | 4 |
| H-C | 12 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.0000 | 0.0000 | 0.0000 |
| C2 | 1.0825 | 1.0825 | 1.0825 |
| C3 | -1.0825 | -1.0825 | 1.0825 |
| C4 | -1.0825 | 1.0825 | -1.0825 |
| C5 | 1.0825 | -1.0825 | -1.0825 |
| H6 | 1.7241 | 0.4345 | 1.7241 |
| H7 | 1.7241 | 1.7241 | 0.4345 |
| H8 | 0.4345 | 1.7241 | 1.7241 |
| H9 | -1.7241 | -1.7241 | 0.4345 |
| H10 | -0.4345 | -1.7241 | 1.7241 |
| H11 | -1.7241 | -0.4345 | 1.7241 |
| H12 | -1.7241 | 0.4345 | -1.7241 |
| H13 | -1.7241 | 1.7241 | -0.4345 |
| H14 | -0.4345 | 1.7241 | -1.7241 |
| H15 | 1.7241 | -1.7241 | -0.4345 |
| H16 | 0.4345 | -1.7241 | -1.7241 |
| H17 | 1.7241 | -0.4345 | -1.7241 |
| Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8750 | 1.8750 | 1.8750 | 1.8750 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | 2.4767 | |
| C2 | 1.8750 | 3.0619 | 3.0619 | 3.0619 | 1.1150 | 1.1150 | 1.1150 | 4.0218 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | |
| C3 | 1.8750 | 3.0619 | 3.0619 | 3.0619 | 3.2543 | 4.0218 | 3.2543 | 1.1150 | 1.1150 | 1.1150 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | 3.2543 | 4.0218 | |
| C4 | 1.8750 | 3.0619 | 3.0619 | 3.0619 | 4.0218 | 3.2543 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | 1.1150 | 1.1150 | 1.1150 | 4.0218 | 3.2543 | 3.2543 | |
| C5 | 1.8750 | 3.0619 | 3.0619 | 3.0619 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | 3.2543 | 4.0218 | 3.2543 | 4.0218 | 3.2543 | 1.1150 | 1.1150 | 1.1150 | |
| H6 | 2.4767 | 1.1150 | 3.2543 | 4.0218 | 3.2543 | 1.8238 | 1.8238 | 4.2677 | 3.0527 | 3.5560 | 4.8765 | 4.2677 | 4.2677 | 3.0527 | 4.2677 | 3.5560 | |
| H7 | 2.4767 | 1.1150 | 4.0218 | 3.2543 | 3.2543 | 1.8238 | 1.8238 | 4.8765 | 4.2677 | 4.2677 | 4.2677 | 3.5560 | 3.0527 | 3.5560 | 4.2677 | 3.0527 | |
| H8 | 2.4767 | 1.1150 | 3.2543 | 3.2543 | 4.0218 | 1.8238 | 1.8238 | 4.2677 | 3.5560 | 3.0527 | 4.2677 | 3.0527 | 3.5560 | 4.2677 | 4.8765 | 4.2677 | |
| H9 | 2.4767 | 4.0218 | 1.1150 | 3.2543 | 3.2543 | 4.2677 | 4.8765 | 4.2677 | 1.8238 | 1.8238 | 3.0527 | 3.5560 | 4.2677 | 3.5560 | 3.0527 | 4.2677 | |
| H10 | 2.4767 | 3.2543 | 1.1150 | 4.0218 | 3.2543 | 3.0527 | 4.2677 | 3.5560 | 1.8238 | 1.8238 | 4.2677 | 4.2677 | 4.8765 | 3.0527 | 3.5560 | 4.2677 | |
| H11 | 2.4767 | 3.2543 | 1.1150 | 3.2543 | 4.0218 | 3.5560 | 4.2677 | 3.0527 | 1.8238 | 1.8238 | 3.5560 | 3.0527 | 4.2677 | 4.2677 | 4.2677 | 4.8765 | |
| H12 | 2.4767 | 4.0218 | 3.2543 | 1.1150 | 3.2543 | 4.8765 | 4.2677 | 4.2677 | 3.0527 | 4.2677 | 3.5560 | 1.8238 | 1.8238 | 4.2677 | 3.0527 | 3.5560 | |
| H13 | 2.4767 | 3.2543 | 3.2543 | 1.1150 | 4.0218 | 4.2677 | 3.5560 | 3.0527 | 3.5560 | 4.2677 | 3.0527 | 1.8238 | 1.8238 | 4.8765 | 4.2677 | 4.2677 | |
| H14 | 2.4767 | 3.2543 | 4.0218 | 1.1150 | 3.2543 | 4.2677 | 3.0527 | 3.5560 | 4.2677 | 4.8765 | 4.2677 | 1.8238 | 1.8238 | 4.2677 | 3.5560 | 3.0527 | |
| H15 | 2.4767 | 3.2543 | 3.2543 | 4.0218 | 1.1150 | 3.0527 | 3.5560 | 4.2677 | 3.5560 | 3.0527 | 4.2677 | 4.2677 | 4.8765 | 4.2677 | 1.8238 | 1.8238 | |
| H16 | 2.4767 | 4.0218 | 3.2543 | 3.2543 | 1.1150 | 4.2677 | 4.2677 | 4.8765 | 3.0527 | 3.5560 | 4.2677 | 3.0527 | 4.2677 | 3.5560 | 1.8238 | 1.8238 | |
| H17 | 2.4767 | 3.2543 | 4.0218 | 3.2543 | 1.1150 | 3.5560 | 3.0527 | 4.2677 | 4.2677 | 4.2677 | 4.8765 | 3.5560 | 4.2677 | 3.0527 | 1.8238 | 1.8238 |
| squib | reference | DOI |
|---|---|---|
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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