| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H8Si/c1-3-2/h3H2,1-2H3 | UBHZUDXTHNMNLD-UHFFFAOYSA-N | C[SiH2]C |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rSiC | 1.868 | 0.001 | 1 | 4 | 1998Kuc | |||
| rSiH | 1.482 | 0.001 | 1 | 2 | 1998Kuc | |||
| rCH | 1.089 | 5 | 7 | 1998Kuc | assumed | |||
| rCH | 1.089 | 0.003 | 5 | 7 | 1998Kuc | |||
| aCSiC | 110.93 | 0.07 | 4 | 1 | 5 | 1998Kuc | ||
| aCSiH | 109.5 | 0.03 | 2 | 1 | 5 | 1998Kuc | ||
| aHSiH | 107.83 | 0.08 | 2 | 1 | 3 | 1998Kuc | ||
| aHCSi | 110.85 | 0.4 | 1 | 4 | 6 | 1998Kuc | ||
| aHCSi | 111.07 | 0.23 | 1 | 5 | 10 | 1998Kuc | ||
| aHCH | 107.78 | 0.57 | 7 | 5 | 10 | 1998Kuc | ||
| aHCH | 108.08 | 0.65 | 10 | 5 | 11 | 1998Kuc | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-Si | 2 |
| H-Si | 2 |
| H-C | 6 |
| Atom 1 | Atom 2 |
|---|---|
| Si1 | H2 |
| Si1 | H3 |
| Si1 | C4 |
| Si1 | C5 |
| C4 | H6 |
| C4 | H8 |
| C4 | H9 |
| C5 | H7 |
| C5 | H10 |
| C5 | H11 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.300 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | 0.750 | NSRDS-NBS10 | MW | C2v | 1 | 2 | |||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| 1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
| NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |