![]() |
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 |
---|
Dimethylamine, N-nitro-; Dimethylnitramin; Dimethylnitramine; Methanamine, N-methyl-N-nitro-; Dmnm; DMNO; N,N-Dimethylnitramine; N-Nitrodimethylamine; N-Nitro-dma; s-N,N-Dimethyl nitramine; N,N-dimethylnitramide; |
INChI |
---|
InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3 |
Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|
Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
Energy 0K | 212 | |||
Energy 298.15K | 207 | |||
Atomization Enthalpy 298.15K | x | 152 | x | |
Atomization Enthalpy 0K | 151 | |||
Entropy (298.15K) ![]() |
143 | |||
Entropy at any temperature | 143 | |||
Integrated Heat Capacity ![]() |
143 | |||
Heat Capacity (Cp) ![]() |
143 | |||
Nuclear Repulsion Energy | 200 | |||
HOMO-LUMO Energies ![]() |
199 | |||
Barriers to Internal Rotation ![]() |
0 | |||
Geometries | Cartesians | 178 | ||
Internal Coordinates ![]() ![]() |
x | 0 | x | |
Products of moments of inertia ![]() |
197 | |||
Rotational Constants ![]() |
202 | |||
Point Group | 202 | |||
Vibrations | Vibrational Frequencies ![]() |
198 | ||
Vibrational Intensities | 207 | |||
Zero-point energies | 198 | |||
Vibrational scaling factors | ||||
Anharmonic frequencies and constants | 1 | |||
Raman frequencies and intensities | 0 | |||
Electronic States | Electronic states | x | 0 | |
Electrostatics | Atom charges | 173 | ||
Dipole ![]() |
177 | |||
Quadrupole ![]() |
172 | |||
Polarizability ![]() |
161 | |||
Other results | Spin | 0 | ||
Number of basis functions | 5 | |||
Conformations | 1 |