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Experimental data for S2N2 (Disulfur dinitride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/N2S2/c1-3-2-4-1 HGFWWXXKPBDJAH-UHFFFAOYNA-N S1[N]S[N]1
State Conformation
1AG D2H
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
1 Ag 913   2014Per/Ant:10323      
2 Ag 632          
3 B1u 656           renumbered. Was B2U
4 B2u 790           renumbered. Was B3U
5 B3g 898           renumbered. Was B1g
6 B3u 474           renumbered. Was B1U

vibrational zero-point energy: 2181.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for S2N2 (Disulfur dinitride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for S2N2 (Disulfur dinitride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Disulfur dinitride

Point Group D2h


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
rNS 1.642 0.000 1 3 2014Per/Ant:10323
aNSN 91.0716 0.0093 3 1 4 2014Per/Ant:10323
aSNS 88.9284 1 3 2 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 1.1500
S2 0.0000 0.0000 -1.1500
N3 0.0000 1.1717 0.0000
N4 0.0000 -1.1717 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  S1 S2 N3 N4
S1   2.30011.64181.6418
S2 2.3001   1.64181.6418
N3 1.64181.6418   2.3435
N4 1.64181.64182.3435  

Calculated geometries for S2N2 (Disulfur dinitride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 N3 S2 88.928 S1 N4 S2 88.928
N3 S1 N4 91.072 N3 S2 N4 91.072

Bond descriptions


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

Connectivity
Atom 1 Atom 2
S1 N3
S1 N4
S2 N3
S2 N4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1AG

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.410   10.510   webbook
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 1AG D2h True           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 S2N2 (Disulfur dinitride).
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 1AG D2h True       D2h 0 2

Calculated electric quadrupole moments for S2N2 (Disulfur dinitride).

References
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squib reference DOI
2014Per/Ant:10323 A Perrin, AF Antognini, XQ Zeng, H Beckers, H Willner, G Rauhut "Vibrational Spectrum and Gas-Phase Structure of Disulfur Dinitride (S2N2)" Chemistry - A European Journal 20(33) 10323-10331, 2014 10.1002/chem.201402404
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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