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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 | |
| Other names |
|---|
| Ethene, iodo-; Iodoethene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H3I/c1-2-3/h2H,1H2 | GHXZPUGJZVBLGC-UHFFFAOYSA-N | C=CI |
| State | Conformation |
|---|---|
| 1A' | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
131.20 | 3.20 | kJ mol-1 | 2008Shu/Och:5647-5652 | |
Hfg(0K) ![]() |
140.20 | 3.20 | kJ mol-1 | 2008Shu/Och:5647-5652 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A' | 3115 | 1944Tor/Tho:303-305 | ||||||
| 2 | A' | 3050 | 1944Tor/Tho:303-305 | ||||||
| 3 | A' | 2995 | 1944Tor/Tho:303-305 | ||||||
| 4 | A' | 1593 | 1944Tor/Tho:303-305 | ||||||
| 5 | A' | 1376 | 1944Tor/Tho:303-305 | ||||||
| 6 | A' | 1242 | 1944Tor/Tho:303-305 | ||||||
| 7 | A' | 992 | 1971Els/Osk:84-89 | ||||||
| 8 | A' | 545 | 1971Els/Osk:84-89 | ||||||
| 9 | A' | 309 | 1944Tor/Tho:303-305 | ||||||
| 10 | A" | 948 | 1971Els/Osk:84-89 | ||||||
| 11 | A" | 910 | 1971Els/Osk:84-89 | ||||||
| 12 | A" | 539 | 1971Els/Osk:84-89 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.75779 | 0.10870 | 0.10229 | 1988Cra/Ger:3497-3507 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 245104.1 | amu3Å6 | 1.12232485391306E-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 |
|---|---|
| C=C | 1 |
| H-C | 3 |
| C-I | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | I3 |
| C1 | H4 |
| C2 | H5 |
| C2 | H6 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.320 | 9.350 | 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 | 1.288 | 0.247 | 1.311 | 1988Cra/Ger:3497-3507 | 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 |
|---|---|---|
| 1944Tor/Tho:303-305 | P Torkington, HW Thompson "The Vibrational Spectra of the Vinyl Halides" J. Chem. Soc., 1944, 303-305 | 10.1039/JR9440000303 |
| 1971Els/Osk:84-89 | R Elst, A Oskam "Coriolis Interaction in the Vinyl Halides" J. Mol. Spect. 40, 84-94 (1971) | 10.1016/0022-2852(71)90010-5 |
| 1988Cra/Ger:3497-3507 | DT Cramb, MCL Gerry, W Lewis‐Bevan "Determination of rotational constants using nuclear quadrupole hyperfine structure: The microwave spectrum and dipole moment of vinyl iodide, obtained using a computer‐controlled spectrometer" J. Chem. Phys. 88, 3497 (1988) | 10.1063/1.454729 |
| 2008Shu/Och:5647-5652 | NS Shuman, MA Ochieng, B Sztaray, T Baer "TPEPICO Spectroscopy of Vinyl Chloride and Vinyl Iodide: Neutral and Ionic Heats of Formation and Bond Energies" J. Phys. Chem. A 2008, 112, 5647–5652 | 10.1021/jp8007255 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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