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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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Ditellurium; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Te2/c1-2 | JPIIVHIVGGOMMV-UHFFFAOYSA-N | [Te]=[Te] |
State | Conformation |
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3Σg- | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σg | 247 | webbook |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
247.07 | 0.5148 | -0.00055 | 0.039681 | 0.000106 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
0.03968 | webbook | 130Te |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
424.8288 | amu Å2 | 7.054558E-38 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rTeTe | 2.557 | 1 | 2 | webbook |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Te1 | 0.0000 | 0.0000 | 1.2787 |
Te2 | 0.0000 | 0.0000 | -1.2787 |
Te1 | Te2 | |
---|---|---|
Te1 | 2.5574 | |
Te2 | 2.5574 |
Bond descriptions
Bond Type | Count |
---|---|
Te=Te | 1 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 3 | 3Σg- |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.290 | 0.030 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 3Σg- | 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 | 3Σg- | 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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