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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: Home > All data for one species | |
| Other names |
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| 2,4-Hexadiene, (E,E)-; (E),(E)-CH3CH=CHCH=CHCH3; cis,cis-2,4-Hexadiene; trans,trans-2,4-Hexadiene; (2E,4E)-hexa-2,4-diene; |
| INChI |
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InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+ |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
| Energy 0K | 212 | |||
| Energy 298.15K | 208 | |||
| Atomization Enthalpy 298.15K | x | 152 | x | |
| Atomization Enthalpy 0K | 154 | |||
Entropy (298.15K) ![]() |
147 | |||
| Entropy at any temperature | 147 | |||
Integrated Heat Capacity ![]() |
147 | |||
Heat Capacity (Cp) ![]() |
147 | |||
| Nuclear Repulsion Energy | 201 | |||
HOMO-LUMO Energies ![]() |
198 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 178 | ||
Internal Coordinates ![]() |
0 | |||
Products of moments of inertia ![]() |
196 | |||
Rotational Constants ![]() |
201 | |||
| Point Group | 204 | |||
| Vibrations | Vibrational Frequencies ![]() |
198 | ||
| Vibrational Intensities | 204 | |||
| Zero-point energies | 198 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | ||||
| Raman frequencies and intensities | 0 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 173 | ||
Dipole ![]() |
176 | |||
Quadrupole ![]() |
168 | |||
Polarizability ![]() |
160 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 5 | |||
| Conformations | 1 | |||