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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/C2Si/c1-2-3-1 | [Si]1C#C1 |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
615.05 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
236.73 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1746 | 1757 | 1991But/Roh:1-8 | |||||
2 | A1 | 841 | 844 | 1991But/Roh:1-8 | |||||
3 | B2 | 196 | 1991But/Roh:1-8 |
A | B | C | reference | comment |
---|---|---|---|---|
1.75575 | 0.43905 | 0.34847 | 1988Bre/Dub:399-405 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
17833.95 | amu3Å6 | 8.16611541220781E-116 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCC | 1.265 | 2 | 3 | 1988Bre/Dub:399-405 | ||||
rCSi | 1.836 | 1 | 2 | 1988Bre/Dub:399-405 | ||||
aCSiC | 40.29 | 2 | 1 | 3 | 1988Bre/Dub:399-405 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.0000 | 0.0000 | 0.7956 |
C2 | 0.0000 | 0.6324 | -0.9282 |
C3 | 0.0000 | -0.6324 | -0.9282 |
Si1 | C2 | C3 | |
---|---|---|---|
Si1 | 1.8362 | 1.8362 | |
C2 | 1.8362 | 1.2648 | |
C3 | 1.8362 | 1.2648 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
C2 | Si1 | C3 | 40.290 |
Bond descriptions
Bond Type | Count |
---|---|
C-Si | 2 |
C#C | 1 |
Atom 1 | Atom 2 |
---|---|
Si1 | C2 |
Si1 | C3 |
C2 | C3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.100 | 0.500 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.370 | 0.100 | 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 | 2.393 | 2.393 | 1989Sue/Lov:L103-L105 | MB μ0 +-0.006 D | 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 |
---|---|---|
1988Bre/Dub:399-405 | H Bredohl, I Dubois, H Leclercq, F Melen "Rotational Analysis of the 000-000 and 010-000 Bands of Sic2" J. MOL. SPECT. 128,399-405 (1988) | 10.1016/0022-2852(88)90156-7 |
1989Sue/Lov:L103-L105 | RD Suenram, FJ Lovas, K Matsumura "Laboratory Measurement of the 101-000 Transition and Electric Dipole Moment of SiC2" Astrophysical J. 342, L103, 1989 | 10.1086/185495 |
1991But/Roh:1-8 | TJ Butenhoff, EA Rohlfing "Laser-induced fluorescence spectroscopy of jet-cooled SiC2" J. Chem. Phys. 95, 1 (1991) | 10.1063/1.461476 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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