return to home page

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 enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   233  
Energy 298.15K   201  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K x197x
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity x184x
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  8 
Geometries Cartesians x184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x194x
Point Group  195 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  190 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x161x
Quadrupole quadrupole  154 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1