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 H₂O (Water)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		1202
	Energy 298.15K		1078
	Atomization Enthalpy 298.15K	x	86	x
	Atomization Enthalpy 0K	x	87	x
	Entropy (298.15K)	x	51	x
	Entropy at any temperature		51
	Integrated Heat Capacity	x	51	x
	Heat Capacity (Cp)	x	51	x
	Nuclear Repulsion Energy		1093
	HOMO-LUMO Energies		963
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	1031
	Internal Coordinates	x	1031	x
	Products of moments of inertia	x	1060	x
	Rotational Constants	x	1070	x
	Point Group		1145
Vibrations	Vibrational Frequencies	fun. har.	1115	x
	Vibrational Intensities	x	1530	x
	Zero-point energies	x	1115	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		420
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		571
	Dipole	x	757	x
	Quadrupole	x	636	x
	Polarizability	x	687	x
Other results	Spin		0
	Number of basis functions		98
	Conformations		2	x