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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/ClNO3/c1-5-2(3)4 | XYLGPCWDPLOBGP-UHFFFAOYSA-N | ClO[N]([O])=O |
State | Conformation |
---|---|
1A' | CS |
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 | A' | 1737 | webbook | NO2 a-stretch | |||||
2 | A' | 1293 | webbook | NO2 s-stretch | |||||
3 | A' | 809 | webbook | ClCCO torsion | |||||
4 | A' | 780 | webbook | mixed | |||||
5 | A' | 563 | webbook | mixed | |||||
6 | A' | 434 | webbook | NO2 rock | |||||
7 | A' | 273 | webbook | ClO rock | |||||
8 | A" | 711 | webbook | NO2 wag | |||||
9 | A" | 124 | webbook | torsion |
A | B | C | reference | comment |
---|---|---|---|---|
0.40384 | 0.09263 | 0.07532 | 1977Sue/Joh:239 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1700191 | amu3Å6 | 7.785124694166E-114 | 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 |
---|---|
O-Cl | 1 |
N-O | 1 |
N=O | 2 |
Atom 1 | Atom 2 |
---|---|
Cl1 | O2 |
O2 | N3 |
N3 | O4 |
N3 | O5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
11.040 | 11.560 | 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 | 0.720 | 0.280 | 0.772 | 1977Sue/Joh:239 | μa=0.72± 0.07 D; μb=0.28± 0.02 D | 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 |
---|---|---|
1977Sue/Joh:239 | RD Suenram, DR Johnson "Microwave spectrum of Chlorine Nitrate (ClNO3)" Journal of Molecular Spectroscopy 65, 239-248 (1977) | 10.1016/0022-2852(77)90191-6 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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