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

All data (experiment and calculated) in the CCCBDB for C₃H₃N₃ (1,3,5-Triazine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		156
	Energy 298.15K		146
	Atomization Enthalpy 298.15K	x	141	x
	Atomization Enthalpy 0K		141
	Entropy (298.15K)		132
	Entropy at any temperature		132
	Integrated Heat Capacity		131
	Heat Capacity (Cp)		131
	Nuclear Repulsion Energy		135
	HOMO-LUMO Energies		128
	Barriers to Internal Rotation		0
Geometries	Cartesians		115
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	130	x
	Rotational Constants	x	133	x
	Point Group		133
Vibrations	Vibrational Frequencies	x	130	x
	Vibrational Intensities		130
	Zero-point energies	x	130	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		112
	Dipole	x	114	x
	Quadrupole		109
	Polarizability		94
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1