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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 |
|---|
| 2,4-Hexadiene, (E,Z)-; (E),(Z)-CH3CH=CHCH=CHCH3; cis,trans-2,4-Hexadiene; (2Z,4E)-hexa-2,4-diene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+ | APPOKADJQUIAHP-CIIODKQPSA-N | C/C=C/C=C\C | (2Z,4E)-hexa-2,4-diene |
| State | Conformation |
|---|---|
| 1A' | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
48.12 | 1.67 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.67 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 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 |
|---|---|
| H-C | 10 |
| C-C | 3 |
| C=C | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | H2 |
| C1 | H3 |
| C1 | H4 |
| C1 | C15 |
| C5 | H6 |
| C5 | H7 |
| C5 | H8 |
| C5 | C9 |
| C9 | H10 |
| C9 | C11 |
| C11 | H12 |
| C11 | C13 |
| C13 | H14 |
| C13 | C15 |
| C15 | H16 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 8.250 | 0.020 | 8.250 | 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 | 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 |
|---|---|---|
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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