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 CH₃S (thiomethoxy)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K	x
	Energy 0K		201
	Energy 298.15K		158
	Atomization Enthalpy 298.15K		112
	Atomization Enthalpy 0K	x	134	x
	Entropy (298.15K)		108
	Entropy at any temperature		108
	Integrated Heat Capacity		108
	Heat Capacity (Cp)		108
	Nuclear Repulsion Energy		170
	HOMO-LUMO Energies		81
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	133
	Internal Coordinates	x	132	x
	Products of moments of inertia		138
	Rotational Constants	x	143	x
	Point Group		157
Vibrations	Vibrational Frequencies	fun.	132	x
	Vibrational Intensities		207
	Zero-point energies	x	132	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		127
	Dipole		111
	Quadrupole		112
	Polarizability		161
Other results	Spin		126
	Number of basis functions		11
	Conformations		1