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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 |
|---|
| α,η-amylene; β-Isoamylene; 1,1,2-Trimethylethylene; 2-Methyl-2-butene; 2-Methylbut-2-ene; 2-Butene, 2-methyl-; 3-Methyl-2-butene; Amylene; Ethylene, trimethyl-; Isopentene; Methyl butene; n-Amylene; Trimethylethylene; alpha,eta-amylene; beta-Isoamylene; |
| INChI |
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InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 241 | |||
| Energy 298.15K | 236 | |||
| Atomization Enthalpy 298.15K | x | 170 | x | |
| Atomization Enthalpy 0K | x | 171 | x | |
Entropy (298.15K) ![]() |
x | 165 | x | |
| Entropy at any temperature | 165 | |||
Integrated Heat Capacity ![]() |
x | 165 | x | |
Heat Capacity (Cp) ![]() |
x | 165 | x | |
| Nuclear Repulsion Energy | 224 | |||
HOMO-LUMO Energies ![]() |
225 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 205 | ||
Internal Coordinates ![]() |
204 | |||
Products of moments of inertia ![]() |
219 | |||
Rotational Constants ![]() |
223 | |||
| Point Group | 229 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 219 | x |
| Vibrational Intensities | 232 | |||
| Zero-point energies | 219 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 0 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 179 | ||
Dipole ![]() |
185 | |||
Quadrupole ![]() |
178 | |||
Polarizability ![]() |
165 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 6 | |||
| Conformations | 1 | |||