National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   242  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x203x
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity x174x
Heat Capacity (Cp) Heat capacity x174x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  700 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles x177x
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  195 
Point Group  195 
Vibrations Vibrational Frequencies vibrations  4608 
Vibrational Intensities  199 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  161 
Quadrupole quadrupole  102 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36