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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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| 1,1'-Oxybisethene; Divinyl ether; Divinyl ether, inhibited; Divinyl oxide; Ethene, 1,1'-oxybis-; Ethenyloxyethene; Ether, divinyl; Vinyl Ether; Vinether; Vinidyl; Vinydan; Vinethen; Vinethene; Vinesthene; Vinesthesin; ether; (vinyloxy)ethene; |
| INChI |
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InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
| Energy 0K | 559 | |||
| Energy 298.15K | 527 | |||
| Atomization Enthalpy 298.15K | x | 164 | x | |
| Atomization Enthalpy 0K | 166 | |||
Entropy (298.15K) ![]() |
154 | |||
| Entropy at any temperature | 154 | |||
Integrated Heat Capacity ![]() |
154 | |||
Heat Capacity (Cp) ![]() |
154 | |||
| Nuclear Repulsion Energy | 533 | |||
HOMO-LUMO Energies ![]() |
515 | |||
Barriers to Internal Rotation ![]() |
275 | |||
| Geometries | Cartesians | 505 | ||
Internal Coordinates ![]() |
x | 503 | x | |
Products of moments of inertia ![]() |
x | 511 | x | |
Rotational Constants ![]() |
523 | |||
| Point Group | 535 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 518 | x |
| Vibrational Intensities | 535 | |||
| Zero-point energies | x | 518 | x | |
| Vibrational scaling factors | x | |||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 10 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 387 | ||
Dipole ![]() |
x | 458 | x | |
Quadrupole ![]() |
422 | |||
Polarizability ![]() |
380 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 7 | |||
| Conformations | 2 | x | ||