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 C₃H₄N₂ (1H-Pyrazole)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		240
	Energy 298.15K		229
	Atomization Enthalpy 298.15K	x	171	x
	Atomization Enthalpy 0K		175
	Entropy (298.15K)		162
	Entropy at any temperature		162
	Integrated Heat Capacity		162
	Heat Capacity (Cp)		162
	Nuclear Repulsion Energy		141
	HOMO-LUMO Energies		212
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	188
	Internal Coordinates	x	187	x
	Products of moments of inertia	x	210	x
	Rotational Constants	x	214	x
	Point Group		215
Vibrations	Vibrational Frequencies	fun.	213	x
	Vibrational Intensities		227
	Zero-point energies	x	213	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		180
	Dipole	x	187	x
	Quadrupole		179
	Polarizability	x	165	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1