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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 |
|---|
| 1,3-Dioxacyclopentane; 1,3-Dioxolan; 1,3-Dioxolane; 1,3-Dioxole, dihydro-; Dioxolan; Dioxolane; Ethylene glycol, formal; Formal glycol; Glycolformal; |
| INChI |
|---|
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InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 304 | |||
| Energy 298.15K | 235 | |||
| Atomization Enthalpy 298.15K | x | 183 | x | |
| Atomization Enthalpy 0K | x | 185 | x | |
Entropy (298.15K) ![]() |
x | 175 | x | |
| Entropy at any temperature | 175 | |||
Integrated Heat Capacity ![]() |
x | 175 | x | |
Heat Capacity (Cp) ![]() |
x | 175 | x | |
| Nuclear Repulsion Energy | 290 | |||
HOMO-LUMO Energies ![]() |
288 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 270 | ||
Internal Coordinates ![]() |
x | 0 | x | |
Products of moments of inertia ![]() |
x | 281 | x | |
Rotational Constants ![]() |
x | 291 | x | |
| Point Group | 296 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 287 | x |
| Vibrational Intensities | 292 | |||
| Zero-point energies | 287 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 231 | ||
Dipole ![]() |
238 | |||
Quadrupole ![]() |
228 | |||
Polarizability ![]() |
242 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 3 | |||
| Conformations | 3 | x | ||