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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   246  
Energy 298.15K   234  
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   213  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles x180x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x198x
Point Group  202 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  194 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x155x
Quadrupole quadrupole  152 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1