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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| Other names |
|---|
| Fluoromethylidyne; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/CF/c1-2 | ISOSXCFSIDVNNC-UHFFFAOYSA-N | [C]F |
| State | Conformation |
|---|---|
| 2Π | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
255.20 | 8.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
251.58 | 8.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
213.03 | 0.04 | J K-1 mol-1 | JANAF | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.08 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
30.06 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 1308 | 2007Iri:389 |
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 1307.93 | 11.08 | 0.093 | 1.41626 | 0.01844 | 651.6318 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.41626 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 11.90292 | amu Å2 | 1.976557E-39 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCF | 1.276 | 1 | 2 | NISTdiatomic | r0 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| F2 | 0.0000 | 0.0000 | 1.2718 |
| C1 | F2 | |
|---|---|---|
| C1 | 1.2718 | |
| F2 | 1.2718 |
Bond descriptions
| Bond Type | Count |
|---|---|
| C-F | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | F2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 1979HUB/HER | 2Π |
| 77.12 | 2 | 1979HUB/HER |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | Comment |
|---|---|---|---|---|---|
| 9.110 | 0.010 | 9.550 | 0.010 | webbook | lower limit for EA |
| Electron Affinity | unc. | reference | Comment |
|---|---|---|---|
| 3.300 | 0.300 | webbook | lower limit for EA |
| Dipole (Debye) | Reference | comment |
|---|---|---|
| 0.645 | NISTdiatomic |
| squib | reference | DOI |
|---|---|---|
| 1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979 | |
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
| NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
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