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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/N2S2/c1-3-2-4-1 | HGFWWXXKPBDJAH-UHFFFAOYNA-N | S1[N]S[N]1 |
State | Conformation |
---|---|
1AG | D2H |
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 | ||||
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 |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D2h
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 |
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 |
S1 | S2 | N3 | N4 | |
---|---|---|---|---|
S1 | 2.3001 | 1.6418 | 1.6418 | |
S2 | 2.3001 | 1.6418 | 1.6418 | |
N3 | 1.6418 | 1.6418 | 2.3435 | |
N4 | 1.6418 | 1.6418 | 2.3435 |
Experimental Bond Angles (degrees) from cartesians
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
Bond Type | Count |
---|---|
N-S | 4 |
Atom 1 | Atom 2 |
---|---|
S1 | N3 |
S1 | N4 |
S2 | N3 |
S2 | N4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1AG |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.410 | 10.510 | webbook |
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 |
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 |
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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