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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;
INChI
InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

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      
Energy 0K   268  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x228x
Atomization Enthalpy 0K  230 
Entropy (298.15K) entropy  204 
Entropy at any temperature   204  
Integrated Heat Capacity integrated heat capacity  204 
Heat Capacity (Cp) Heat capacity  202 
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x219x
Point Group  224 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  213 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x171x
Quadrupole quadrupole  166 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1