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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Other names |
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2,4-Hexadiene, (Z,Z)-; (Z),(Z)-2,4-Hexadiene; (Z),(Z)-CH3CH=CHCH=CHCH3; cis,cis-2,4-Hexadiene; (2Z,4Z)-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 | |
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Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
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Energy 0K | 210 | |||
Energy 298.15K | 207 | |||
Atomization Enthalpy 298.15K | x | 154 | x | |
Atomization Enthalpy 0K | 153 | |||
Entropy (298.15K) ![]() |
147 | |||
Entropy at any temperature | 147 | |||
Integrated Heat Capacity ![]() |
147 | |||
Heat Capacity (Cp) ![]() |
147 | |||
Nuclear Repulsion Energy | 199 | |||
HOMO-LUMO Energies ![]() |
196 | |||
Barriers to Internal Rotation ![]() |
0 | |||
Geometries | Cartesians | 178 | ||
Internal Coordinates ![]() ![]() |
177 | |||
Products of moments of inertia ![]() |
195 | |||
Rotational Constants ![]() |
199 | |||
Point Group | 201 | |||
Vibrations | Vibrational Frequencies ![]() |
196 | ||
Vibrational Intensities | 203 | |||
Zero-point energies | 196 | |||
Vibrational scaling factors | ||||
Anharmonic frequencies and constants | ||||
Raman frequencies and intensities | 0 | |||
Electronic States | Electronic states | x | 0 | |
Electrostatics | Atom charges | 173 | ||
Dipole ![]() |
175 | |||
Quadrupole ![]() |
167 | |||
Polarizability ![]() |
160 | |||
Other results | Spin | 0 | ||
Number of basis functions | 5 | |||
Conformations | 1 |