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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 |
|---|---|---|
| 1.87387 | 0.36640 | 0.36640 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rSiC | 1.869 | 1 | 2 | 1998Kuc | |||
| rCH | 1.096 | 1 | 3 | 1998Kuc | |||
| rSiH | 1.483 | 2 | 6 | 1998Kuc | |||
| aHCSi | 110.88 | 2 | 1 | 3 | 1998Kuc | ||
| aHSiC | 110.5 | 1 | 2 | 6 | 1998Kuc | ||
| aHCH | 108 | 3 | 1 | 4 | 1998Kuc | From symmetry | |
| aHSiH | 108.42 | 6 | 2 | 7 | 1998Kuc | From symmetry | |
| Bond Type | Count |
|---|---|
| C-Si | 1 |
| H-C | 3 |
| H-Si | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | -1.2367 |
| Si2 | 0.0000 | 0.0000 | 0.6319 |
| H3 | 0.0000 | -1.0237 | -1.6272 |
| H4 | -0.8866 | 0.5119 | -1.6272 |
| H5 | 0.8866 | 0.5119 | -1.6272 |
| H6 | 0.0000 | 1.3893 | 1.1514 |
| H7 | -1.2031 | -0.6946 | 1.1514 |
| H8 | 1.2031 | -0.6946 | 1.1514 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8686 | 1.0957 | 1.0957 | 1.0957 | 2.7627 | 2.7627 | 2.7627 | |
| Si2 | 1.8686 | 2.4803 | 2.4803 | 2.4803 | 1.4832 | 1.4832 | 1.4832 | |
| H3 | 1.0957 | 2.4803 | 1.7732 | 1.7732 | 3.6801 | 3.0457 | 3.0457 | |
| H4 | 1.0957 | 2.4803 | 1.7732 | 1.7732 | 3.0457 | 3.0457 | 3.6801 | |
| H5 | 1.0957 | 2.4803 | 1.7732 | 1.7732 | 3.0457 | 3.6801 | 3.0457 | |
| H6 | 2.7627 | 1.4832 | 3.6801 | 3.0457 | 3.0457 | 2.4063 | 2.4063 | |
| H7 | 2.7627 | 1.4832 | 3.0457 | 3.0457 | 3.6801 | 2.4063 | 2.4063 | |
| H8 | 2.7627 | 1.4832 | 3.0457 | 3.6801 | 3.0457 | 2.4063 | 2.4063 |
| squib | reference | DOI |
|---|---|---|
| 1996Moa/Ozi:54 | N Moazzen-Ahmadi, I Ozier, GA McRae, EA Cohen,"Millimeter-Wave spectra of CH3SiH3 in the two interacting Torsional States nu12=0, nu6=3 and nu12=1,nu6=0, J. Mol. Spect. 175, 54-61, 1966 | 10.1006/jmsp.1996.0008 |
| 1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
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