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 HNCS (Isothiocyanic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		665
	Energy 298.15K		514
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		637
	HOMO-LUMO Energies		592
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	666
	Internal Coordinates	x	666	x
	Products of moments of inertia	x	658	x
	Rotational Constants	x	666	x
	Point Group		668
Vibrations	Vibrational Frequencies	fun.	666	x
	Vibrational Intensities		599
	Zero-point energies	x	666	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		10
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		374
	Dipole		523
	Quadrupole		430
	Polarizability		452
Other results	Spin		0
	Number of basis functions		35
	Conformations		2	x