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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 |
|---|
| Butane α,δ-oxide; Butane, 1,4-epoxy-; Butylene Oxide; Cyclotetramethylene oxide; Diethylene oxide; Furan, tetrahydro-; Furanidine; Hydrofuran; Oxacyclopentane; Oxolane; Tetrahydrofuraan; Tetrahydrofuran; Tetrahydrofuranne; Tetraidrofurano; Tetramethylene oxide; THF; |
| INChI |
|---|
|
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 20 | |||
| Energy 298.15K | 7 | |||
| Atomization Enthalpy 298.15K | x | 0 | x | |
| Atomization Enthalpy 0K | x | 0 | x | |
Entropy (298.15K) ![]() |
x | 0 | x | |
| Entropy at any temperature | 0 | |||
Integrated Heat Capacity ![]() |
x | 0 | x | |
Heat Capacity (Cp) ![]() |
x | 0 | x | |
| Nuclear Repulsion Energy | 15 | |||
HOMO-LUMO Energies ![]() |
15 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 15 | ||
Internal Coordinates ![]() |
x | 15 | x | |
Products of moments of inertia ![]() |
x | 15 | x | |
Rotational Constants ![]() |
x | 15 | x | |
| Point Group | 17 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 15 | x |
| Vibrational Intensities | 15 | |||
| Zero-point energies | x | 15 | x | |
| Vibrational scaling factors | x | |||
| Anharmonic frequencies and constants | ||||
| Raman frequencies and intensities | 10 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 15 | ||
Dipole ![]() |
x | 15 | x | |
Quadrupole ![]() |
13 | |||
Polarizability ![]() |
x | 15 | x | |
| Other results | Spin | 0 | ||
| Number of basis functions | 0 | |||
| Conformations | 2 | x | ||