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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/Ne/p+1 | GKAOGPIIYCISHV-UHFFFAOYSA-O | [Ne].[H+] |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
kJ mol-1 | ||||
Hfg(0K) ![]() |
kJ mol-1 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | Σ | 2678 | 2904 | 1985Ram/Ber:451-457 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 2903.751 | 113.3581 | 0.253 | 17.33805 | 1985Ram/Ber:451-457 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 17.33805 | 1985Ram/Ber:451-457 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 0.9722909 | amu Å2 | 1.614548E-40 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rNeH | 0.991 | 1 | 2 | 1985Ram/Ber:451-457 | ||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ne1 | 0.0000 | 0.0000 | 0.0000 |
| H2 | 0.0000 | 0.0000 | 0.9912 |
| Ne1 | H2 | |
|---|---|---|
| Ne1 | 0.9912 | |
| H2 | 0.9912 |
Bond descriptions
| Bond Type | Count |
|---|---|
| H-Ne | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Ne1 | 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 |
|---|
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