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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/HHe/h1H/q+1 | HSFAAVLNFOAYQX-UHFFFAOYSA-N | [He][H+] |
State | Conformation |
---|---|
1Σ | C*V |
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 | Σ | 2911 | 2014Per/Hod:101101 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
2014Per/Hod:101101 |
A | B | C | reference | comment |
---|---|---|---|---|
33.55866 | 2014Per/Hod:101101 | B0 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
0.5023332 | amu Å2 | 8.341509E-41 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rHHe | 0.790 | 1 | 2 | 2014Per/Hod:101101 | from B0 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
He1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.0000 | 0.7899 |
He1 | H2 | |
---|---|---|
He1 | 0.7899 | |
H2 | 0.7899 |
Bond descriptions
Bond Type | Count |
---|---|
H-He | 1 |
Atom 1 | Atom 2 |
---|---|
He1 | H2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σ |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σ | C∞v | True | C∞v | 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 | 1Σ | C∞v | True | C∞v | 1 | 1 |
squib | reference | DOI |
---|---|---|
2014Per/Hod:101101 | AJ Perry, JN Hodges, CR Markus, GS Kocheril, BJ McCall "Communication: High precision sub-Doppler unfrared spectroscopy of the HeH+ ion" J. Chem. Phys. 141, 101101 (2014) | 10.1063/1.4895505 |
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