| |
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 |
|---|
| Methyl, fluoro-; Methyl radical, fluoro-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/CH2F/c1-2/h1H2 | VUWZPRWSIVNGKG-UHFFFAOYSA-N | [CH2]F |
| State | Conformation |
|---|---|
| 2A | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-30.39 | 0.50 | kJ mol-1 | 2018Gan/Kal:5993-6006 | |
Hfg(0K) ![]() |
0.50 | kJ mol-1 | 2018Gan/Kal:5993-6006 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 3044 | webbook | ||||||
| 3 | A1 | 1170 | |||||||
| 4 | B1 | 300 | |||||||
| 5 | B2 | 3184 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | 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 |
|---|---|
| C-F | 1 |
| H-C | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | F2 |
| C1 | H3 |
| C1 | H4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2A |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.040 | 0.010 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 0.250 | 0.180 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2A | 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 | 2A | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 2018Gan/Kal:5993-6006 | Á Ganyecz, M Kállay, J Csontos "High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes" J. Phys. Chem. A 2018, 122, 5993−6006 | 10.1021/acs.jpca.8b00614 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |