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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C4H10O (Propane, 2-methoxy-)

Other names
2-Methoxypropane; Ether, isopropyl methyl; i-C3H7OCH3; Isopropyl methyl ether; Isopryl; Methyl isopropyl ether; Propane, 2-methoxy-; ether;

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      
Energy 0K   204  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles x171x
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  191 
Point Group  191 
Vibrations Vibrational Frequencies vibrations  7449 
Vibrational Intensities  199 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  166 
Quadrupole quadrupole  161 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36