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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/HN/h1H/q+1 | RCELGLLFWPQDDS-UHFFFAOYSA-N | [NH+] |
| State | Conformation |
|---|---|
| 2Π | 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 | 2922 | webbook | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 15.35000 | webbook |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 1.098217 | amu Å2 | 1.823664E-40 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rNH | 1.070 | 0.001 | 1 | 2 | webbook | re | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| H-N | 1 |
| Atom 1 | Atom 2 |
|---|---|
| N1 | H2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 4 | 2Π |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2Π | C∞v | True | 1.477 | 1.477 | 2012Mou/Red:012519-6 | +-0.02 | 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 | 2Π | C∞v | True | C∞v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 2012Mou/Red:012519-6 | BJ Mount, M Redshaw, EG Myers "Dipole moments of HCO+ and NH+ from cyclotron frequency polarizability shifts" PHYS. REV. A 85, 012519 (2012) | 10.1103/PhysRevA.85.012519 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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