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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 |
|---|
| 1,1-Dimethylurea; 1,1-Dimethyurea; Asym-Dimethylurea; N,N-Dimethylurea; Urea, 1,1-dimethyl-; Urea, N,N-dimethyl-; |
| INChI |
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InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
| Energy 0K | 213 | |||
| Energy 298.15K | 209 | |||
| Atomization Enthalpy 298.15K | x | 153 | x | |
| Atomization Enthalpy 0K | 152 | |||
Entropy (298.15K) ![]() |
146 | |||
| Entropy at any temperature | 146 | |||
Integrated Heat Capacity ![]() |
146 | |||
Heat Capacity (Cp) ![]() |
x | 146 | x | |
| Nuclear Repulsion Energy | 202 | |||
HOMO-LUMO Energies ![]() |
200 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | 179 | ||
Internal Coordinates ![]() |
0 | |||
Products of moments of inertia ![]() |
198 | |||
Rotational Constants ![]() |
203 | |||
| Point Group | 204 | |||
| Vibrations | Vibrational Frequencies ![]() |
199 | ||
| Vibrational Intensities | 207 | |||
| Zero-point energies | 199 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 0 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 173 | ||
Dipole ![]() |
178 | |||
Quadrupole ![]() |
173 | |||
Polarizability ![]() |
161 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 5 | |||
| Conformations | 1 | |||