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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/Ne2/c1-2 | AOYLJFJXTMPVQU-UHFFFAOYSA-N | [Ne][Ne] |
State | Conformation |
---|---|
1Σg | D*H |
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 |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rNeNe | 3.100 | 1 | 2 | webbook | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ne1 | 0.0000 | 0.0000 | 0.0000 |
Ne2 | 0.0000 | 0.0000 | 3.1000 |
Ne1 | Ne2 | |
---|---|---|
Ne1 | 3.1000 | |
Ne2 | 3.1000 |
Bond descriptions
Bond Type | Count |
---|---|
Ne-Ne | 1 |
Atom 1 | Atom 2 |
---|---|
Ne1 | Ne2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
20.330 | 0.080 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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