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 CF₃OH (trifluoromethanol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		351
	Energy 298.15K		340
	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		350
	HOMO-LUMO Energies		352
	Barriers to Internal Rotation		0
Geometries	Cartesians		352
	Internal Coordinates		351
	Products of moments of inertia		342
	Rotational Constants		350
	Point Group		354
Vibrations	Vibrational Frequencies	fun.	347	x
	Vibrational Intensities		322
	Zero-point energies		347
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		223
	Dipole		289
	Quadrupole		256
	Polarizability		260
Other results	Spin		0
	Number of basis functions		28
	Conformations		1