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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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| INChI |
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InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2/fC2O4/q-2 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
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Enthalpy 0K ![]() |
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| Energy 0K | 314 | |||
| Energy 298.15K | 15 | |||
| Atomization Enthalpy 298.15K | 0 | |||
| Atomization Enthalpy 0K | 0 | |||
Entropy (298.15K) ![]() |
0 | |||
| Entropy at any temperature | 0 | |||
Integrated Heat Capacity ![]() |
0 | |||
Heat Capacity (Cp) ![]() |
0 | |||
| Nuclear Repulsion Energy | 302 | |||
HOMO-LUMO Energies ![]() |
309 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 282 | ||
Internal Coordinates ![]() |
280 | |||
Products of moments of inertia ![]() |
298 | |||
Rotational Constants ![]() |
306 | |||
| Point Group | 312 | |||
| Vibrations | Vibrational Frequencies ![]() |
315 | ||
| Vibrational Intensities | 315 | |||
| Zero-point energies | 315 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | ||||
| Raman frequencies and intensities | 4 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 181 | ||
Dipole ![]() |
215 | |||
Quadrupole ![]() |
206 | |||
Polarizability ![]() |
216 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 12 | |||
| Conformations | 2 | x | ||