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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 enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   246  
Energy 298.15K   219  
Atomization Enthalpy 298.15K x213x
Atomization Enthalpy 0K x214x
Entropy (298.15K) entropy x185x
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity x185x
Heat Capacity (Cp) Heat capacity x185x
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  28 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  195 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  165 
Quadrupole quadrupole  102 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1