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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 |
Other names |
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Nitrogen iodide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/I3N/c1-4(2)3 | IN(I)I |
State | Conformation |
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1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
146.00 | 6.00 | kJ mol-1 | 1989Dav/Fin:1461-1462 | |
Hfg(0K) ![]() |
6.00 | kJ mol-1 | 1989Dav/Fin:1461-1462 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 279 | 1990Tor:726-727 | solid | |||||
2 | A1 | 146 | solid | ||||||
3 | E | 354 | solid | ||||||
4 | E | 90 | solid |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C3v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
N-I | 3 |
Atom 1 | Atom 2 |
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N1 | I2 |
N1 | I3 |
N1 | I4 |
Energy (cm-1) | Degeneracy | reference | description |
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State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
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x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
squib | reference | DOI |
---|---|---|
1989Dav/Fin:1461-1462 | RH Davies, A Finch, PN Gates "The Standard Enthalpy of Formation of Nitrogen Tri-iodide Monoammine and the Nitrogen-Iodine Bond Energy" J. Chem. Soc., Chem. Commun., 1989, 1461-1462 | 10.1039/C39890001461 |
1990Tor:726-727 | I Tornieporht-Oetting, T Klapotke "Stickstofftriiodid" Angew. Chem. 102 (1990) Nr. 6, p726 | 10.1002/ange.19901020639 |
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