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

All data (experiment and calculated) in the CCCBDB for CH₃CHCl₂ (Ethane, 1,1-dichloro-)

Other names
1,1-Dichloorethaan; 1,1-Dichloraethan; 1,1-Dichlorethane; 1,1-Dichloroethane; 1,1-Dicloroetano; Aethylidenchlorid; Assymmetrical Dichloroethane; Chlorinated hydrochloric ether; Chlorure D'ethylidene; Cloruro di etilidene; Dichloromethylmethane; Ethane, 1,1-dichloro-; Ethylidene chloride; Ethylidene dichloride; NCI-C04535; Rcra waste number U076; UN 2362;

INChI
InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3

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		212
	Energy 298.15K		200
	Atomization Enthalpy 298.15K	x	195	x
	Atomization Enthalpy 0K	x	197	x
	Entropy (298.15K)	x	185	x
	Entropy at any temperature		185
	Integrated Heat Capacity	x	184	x
	Heat Capacity (Cp)	x	184	x
	Nuclear Repulsion Energy		182
	HOMO-LUMO Energies		175
	Barriers to Internal Rotation		8
Geometries	Cartesians	x	164
	Internal Coordinates	x	164	x
	Products of moments of inertia	x	169	x
	Rotational Constants	x	173	x
	Point Group		174
Vibrations	Vibrational Frequencies		172
	Vibrational Intensities		170
	Zero-point energies		172
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		146
	Dipole	x	146	x
	Quadrupole		141
	Polarizability		126
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1