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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 |
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