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 C5H12O (2-Butanol, 3-methyl-)

Other names
2-Butanol, 3-methyl-; (+)-3-Methyl-2-butanol; 3-Methyl-2-butanol; Butan-2-ol, 3-methyl-; Methylisopropylcarbinol; sec-Isoamyl Alcohol; 3-methylbutan-2-ol;

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   192  
Energy 298.15K   158  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity  149 
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  186 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  8784 
Vibrational Intensities  191 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  163 
Quadrupole quadrupole  158 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36