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

All data (experiment and calculated) in the CCCBDB for C₂H₆O₂ (1,2-Ethanediol)

Other names
1,2-Dihydroxyethane; 1,2-Ethandiol; 1,2-Ethanediol; 2-Hydroxyethanol; Athylenglykol; Dihydroxyethane; Dowtherm SR 1; Ethane-1,2-diol; Ethanediol; Ethylene alcohol; Ethylene dihydrate; Ethylene glycol; Ethylene gycol; Fridex; Glycol; Glycol alcohol; Glygen; Lutrol 9; M.e.g.; Macrogol 400 BPC; Monoethylene glycol; Norkool; Ramp; Tescol; Ucar 17; Zerex;

INChI
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2

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	x
	Energy 0K		229
	Energy 298.15K		218
	Atomization Enthalpy 298.15K	x	213	x
	Atomization Enthalpy 0K	x	214	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	185	x
	Heat Capacity (Cp)	x	185	x
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		188
	Barriers to Internal Rotation		28
Geometries	Cartesians		166
	Internal Coordinates	x	166	x
	Products of moments of inertia		179
	Rotational Constants		183
	Point Group		183
Vibrations	Vibrational Frequencies		182
	Vibrational Intensities		180
	Zero-point energies		182
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole		154
	Quadrupole		93
	Polarizability		133
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1