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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 |
|---|
| 1,1'-Oxybisethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Anesthetic ether; Diaethylaether; Diethyl ether; Diethyl oxide; Dwuetylowy eter; Etere etilico; Ethane, 1,1'-oxybis-; Ether ethylique; Ether, ethyl; Ethoxyethane; Ethyl ether; Ethyl ether, tech.; Ethyl oxide; Oxyde d'ethyle; Pronarcol; Solvent ether; ether; |
| INChI |
|---|
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InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 230 | |||
| Energy 298.15K | 225 | |||
| Atomization Enthalpy 298.15K | x | 157 | x | |
| Atomization Enthalpy 0K | x | 161 | x | |
Entropy (298.15K) ![]() |
x | 154 | x | |
| Entropy at any temperature | 154 | |||
Integrated Heat Capacity ![]() |
x | 154 | x | |
Heat Capacity (Cp) ![]() |
x | 154 | x | |
| Nuclear Repulsion Energy | 219 | |||
HOMO-LUMO Energies ![]() |
219 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | x | 197 | |
Internal Coordinates ![]() |
x | 196 | x | |
Products of moments of inertia ![]() |
215 | |||
Rotational Constants ![]() |
220 | |||
| Point Group | 220 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 219 | x |
| Vibrational Intensities | 628 | |||
| Zero-point energies | x | 219 | x | |
| Vibrational scaling factors | x | |||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 7 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 183 | ||
Dipole ![]() |
x | 195 | x | |
Quadrupole ![]() |
134 | |||
Polarizability ![]() |
x | 173 | x | |
| Other results | Spin | 0 | ||
| Number of basis functions | 5 | |||
| Conformations | 1 | |||