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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/2FH.Mg/h2*1H;/q;;+2/p-2 | ORUIBWPALBXDOA-UHFFFAOYSA-L | F[Mg]F |
State | Conformation |
---|---|
1Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-735.50 | 2.30 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
-734.29 | 2.30 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
247.55 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
12.62 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
52.29 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σg | 540 | Gurvich | MgF2 s-stretch | |||||
2 | Σu | 825 | MgF2 a-stretch | ||||||
3 | Πu | 165 | bend |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rFMg | 1.770 | 0.010 | 1 | 2 | Gurvich |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.0000 | 0.0000 | 0.0000 |
F2 | 0.0000 | 0.0000 | -1.7700 |
F3 | 0.0000 | 0.0000 | 1.7700 |
Mg1 | F2 | F3 | |
---|---|---|---|
Mg1 | 1.7700 | 1.7700 | |
F2 | 1.7700 | 3.5400 | |
F3 | 1.7700 | 3.5400 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
F2 | Mg1 | F3 | 180.000 |
Bond descriptions
Bond Type | Count |
---|---|
F-Mg | 2 |
Atom 1 | Atom 2 |
---|---|
Mg1 | F2 |
Mg1 | F3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
13.600 | 0.300 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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