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 C₃H₆O₃ (1,3,5-Trioxane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		574
	Energy 298.15K		77
	Atomization Enthalpy 298.15K	x	22	x
	Atomization Enthalpy 0K		22
	Entropy (298.15K)	x	14	x
	Entropy at any temperature		14
	Integrated Heat Capacity	x	14	x
	Heat Capacity (Cp)	x	14	x
	Nuclear Repulsion Energy		570
	HOMO-LUMO Energies		499
	Barriers to Internal Rotation		0
Geometries	Cartesians		536
	Internal Coordinates	x	0	x
	Products of moments of inertia		537
	Rotational Constants		546
	Point Group		570
Vibrations	Vibrational Frequencies	fun.	506	x
	Vibrational Intensities		643
	Zero-point energies		506
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		9
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		333
	Dipole	x	428	x
	Quadrupole		349
	Polarizability	x	383	x
Other results	Spin		0
	Number of basis functions		33
	Conformations		1