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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 |
|---|
| cis-2-Hexene; (Z)-2-Hexene; 2-Hexene, cis-; (Z)-hex-2-ene; cis-hex-2-ene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- | RYPKRALMXUUNKS-HYXAFXHYSA-N | C/C=C\CCC | (Z)-hex-2-ene |
| State | Conformation |
|---|---|
| 1A | C1 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| 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 C1
| 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 | 12 |
| C-C | 4 |
| C=C | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | H7 |
| C1 | H8 |
| C1 | H9 |
| C2 | C3 |
| C2 | H10 |
| C3 | C4 |
| C3 | H11 |
| C4 | C5 |
| C4 | H12 |
| C4 | H13 |
| C5 | C6 |
| C5 | H14 |
| C5 | H15 |
| C6 | H16 |
| C6 | H17 |
| C6 | H18 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 | False | Cs | 2 | 3 | ||||||
| 1 | 2 | 1A | C1 | True | C1 | 3 | 5 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 | False | Cs | 2 | 3 | |||||
| 1 | 2 | 1A | C1 | True | C1 | 3 | 5 | |||||
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