Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/FNO2/c1-2(3)4 | JVJQPDTXIALXOG-UHFFFAOYSA-N | F[N+]([O-])=O |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -108.78 | kJ mol-1 | webbook | ||
Hfg(0K) | kJ mol-1 | webbook | |||
Entropy (298.15K) | 260.25 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) | 49.84 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
0.44035 | 0.38181 | 0.20411 | 1968Leg/Mil:1736 |
Product of moments of inertia | ||||
---|---|---|---|---|
139598.9 | amu3Å6 | 6.392193398565E-115 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rNO | 1.180 | 0.005 | 1 | 3 | 1976Hellwege(II/7) | rs | ||
rNF | 1.467 | 0.015 | 1 | 2 | 1976Hellwege(II/7) | rs | ||
aONO | 136 | 1.5 | 3 | 1 | 4 | 1976Hellwege(II/7) | ||
aFNO | 112 | 2 | 1 | 3 | 1976Hellwege(II/7) | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0000 | 0.0000 | -0.1916 |
F2 | 0.0000 | 0.0000 | 1.2754 |
O3 | 0.0000 | 1.0941 | -0.6336 |
O4 | 0.0000 | -1.0941 | -0.6336 |
N1 | F2 | O3 | O4 | |
---|---|---|---|---|
N1 | 1.4670 | 1.1800 | 1.1800 | |
F2 | 1.4670 | 2.2003 | 2.2003 | |
O3 | 1.1800 | 2.2003 | 2.1882 | |
O4 | 1.1800 | 2.2003 | 2.1882 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | N1 | O3 | 112.000 | F2 | N1 | O4 | 112.000 | |
O3 | N1 | O4 | 136.000 |
Bond descriptions
Bond Type | Count |
---|---|
N-F | 1 |
N=O | 2 |
Atom 1 | Atom 2 |
---|---|
N1 | F2 |
N1 | O3 |
N1 | O4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
13.090 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | 0.466 | 1968Leg/Mil:1736 | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1968Leg/Mil:1736 | AC Legon, DJ Millen "The Microwave Spectrum, Structure, and Dipole Moment of Nitryl Fluoride" J. Chem. Soc. A 1968, 1736 | 10.1039/J19680001736 |
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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