I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C₃H₆O₃ (1,3,5-Trioxane)

Other names
1,3,5-Trioxacyclohexane; 1,3,5-Trioxan; 1,3,5-Trioxane; Aldeform; Formagene; Formaldehyde, trimer; Marvosan; Metaformaldehyde; Paraform; Paraformal; Paraformaldehyde; Polymerized formaldehyde; Polyoxymethylene; s-Trioxan; s-Trioxane; s-Trixane; sym-Trioxane; Trioxan; Triformol; Trioxymethylen; Trioxymethyleen; Trioxymethylene; Trioxane; Triossimetilene; Trioxin;

INChI
InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		185
	Energy 298.15K		176
	Atomization Enthalpy 298.15K	x	171	x
	Atomization Enthalpy 0K		170
	Entropy (298.15K)	x	165	x
	Entropy at any temperature		165
	Integrated Heat Capacity	x	164	x
	Heat Capacity (Cp)	x	164	x
	Nuclear Repulsion Energy		173
	HOMO-LUMO Energies		164
	Barriers to Internal Rotation		0
Geometries	Cartesians		146
	Internal Coordinates	x	0	x
	Products of moments of inertia		167
	Rotational Constants		171
	Point Group		171
Vibrations	Vibrational Frequencies	x	169	x
	Vibrational Intensities		168
	Zero-point energies		169
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole	x	149	x
	Quadrupole		144
	Polarizability		131
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1