return to home page 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

Experimental data for S4 (Sulfur tetramer)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/S4/c1-2-4-3-1 S1SSS1
State Conformation
1A1 D2D
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for S4 (Sulfur tetramer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.15529 0.07410 0.05011 2006Tho/McC:054326

Calculated rotational constants for S4 (Sulfur tetramer).
Product of moments of inertia moments of inertia
8307446amu3Å6   3.8039560336026E-113gm3 cm6
Geometric Data
picture of Sulfur tetramer

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for S4 (Sulfur tetramer).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
S-S 4

Connectivity
Atom 1 Atom 2
S1 S2
S1 S3
S2 S4
S3 S4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 D2d           D2d 0 1
1 2 1A1 C2v True           C2v 1 2
1 3 1AG D2h           D2h 0 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for S4 (Sulfur tetramer).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 D2d       D2d 0 1
1 2 1A1 C2v True       C2v 1 2
1 3 1AG D2h       D2h 0 2

Calculated electric quadrupole moments for S4 (Sulfur tetramer).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
2006Tho/McC:054326 S Thowirht, MC McCarthy, CA Gottleib, P Thaddeus, H Gupta, JF Stanton "Rotational spectroscopy and equilibrium structures of S3 and S4" J. Chem. Phys. 123, 054326 (2005) 10.1063/1.1942495

Got a better number? Please email us at [email protected]


Browse
PreviousNext