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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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Chloramide; Chloroamine; Monochloramide; Monochloramine; Monochloroamine; Monochloroammonia; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/ClH2N/c1-2/h2H2 | QDHHCQZDFGDHMP-UHFFFAOYSA-N | NCl |
State | Conformation |
---|---|
1A' | CS |
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 | A' | 3298 | 2001Mas/Shi:39 | ||||||
2 | A' | 1537 | |||||||
3 | A' | 1030 | |||||||
4 | A' | 678 | |||||||
5 | A" | 3380 | |||||||
6 | A" | 1169 |
A | B | C | reference | comment |
---|---|---|---|---|
9.00561 | 0.47349 | 0.46261 | 2001Mas/Shi:39 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
2428.591 | amu3Å6 | 1.11204482477549E-116 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
N-Cl | 1 |
H-N | 2 |
Atom 1 | Atom 2 |
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N1 | Cl2 |
N1 | H3 |
N1 | H4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.850 | 0.020 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
2001Mas/Shi:39 | E Masuko, S Shin, Y Hamada "High Resolution FTIR Study on NH2Cl Molecule: INversion and Anharmonicity" J. Mol. Spect. 207, 39-53 (2001) | 10.1006/jmsp.2001.8319 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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