Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CH₃CH(CH₃)ONO (Isopropyl nitrite)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		212
	Energy 298.15K		205
	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)		146
	Nuclear Repulsion Energy		201
	HOMO-LUMO Energies		199
	Barriers to Internal Rotation		0
Geometries	Cartesians		178
	Internal Coordinates	x	177	x
	Products of moments of inertia	x	198	x
	Rotational Constants	x	203	x
	Point Group		203
Vibrations	Vibrational Frequencies		199
	Vibrational Intensities		208
	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		172
	Polarizability		161
Other results	Spin		0
	Number of basis functions		5
	Conformations		1