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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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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 | |
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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 |