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 CH3CHNOH (Acetaldoxime)

Other names
(E)-CH3CH=NOH; Acetaldehyde oxime; Acetaldoxime; Acetaldoxime,syn & anti; Aldoxime; Ethanal oxime; Ethylidenehydroxylamine; UN 2332; USAF am-5; (E)-acetaldehyde oxime;

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   388  
Energy 298.15K   226  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy  193 
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity  193 
Heat Capacity (Cp) Heat capacity  191 
Nuclear Repulsion Energy   351  
HOMO-LUMO Energies HOMO energies   325  
Barriers to Internal Rotation internal rotation  325 
Geometries Cartesians  319  
Internal Coordinates bond lengths bond angles x319x
Products of moments of inertia moments of inertia x329x
Rotational Constants rotational constants x338x
Point Group  343 
Vibrations Vibrational Frequencies vibrations  6993 
Vibrational Intensities  348 
Zero-point energies  333 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   235  
Dipole dipole x293x
Quadrupole quadrupole  279 
Polarizability polarizability  258 
Other results Spin   0  
Number of basis functions   28  
Conformations   2 x
2015 06 10 17:36