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

All data (experiment and calculated) in the CCCBDB for H2CO (Formaldehyde)

Other names
Aldehyd mravenci; Aldehyde formique; Aldeide formica; BFV; FA; Fannoform; Formaldehyd; Formaldehyde; Formaldehyde, gas; Formalin; Formalin 40; Formalina; Formaline; Formalin-loesungen; Formalith; Formic aldehyde; Formol; Fyde; Hoch; Ivalon; Karsan; Lysoform; Methaldehyde; Methanal; Methyl aldehyde; Methylene glycol; Methylene oxide; Morbicid; NCI-C02799; Oplossingen; Oxomethane; Oxymethylene; Paraform; Polyoxymethylene glycols; Rcra waste number U122; Superlysoform; UN 2209; UN 1198;

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 x    
Energy 0K   884  
Energy 298.15K   292  
Atomization Enthalpy 298.15K x277x
Atomization Enthalpy 0K x281x
Entropy (298.15K) entropy x250x
Entropy at any temperature   250  
Integrated Heat Capacity integrated heat capacity x250x
Heat Capacity (Cp) Heat capacity x250x
Nuclear Repulsion Energy   839  
HOMO-LUMO Energies HOMO energies   818  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x794  
Internal Coordinates bond lengths bond angles x794x
Products of moments of inertia moments of inertia x811x
Rotational Constants rotational constants x816x
Point Group  806 
Vibrations Vibrational Frequencies vibrations x816x
Vibrational Intensities x657x
Zero-point energies x816x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   456  
Dipole dipole x488x
Quadrupole quadrupole x447x
Polarizability polarizability x415x
Other results Spin   14  
Number of basis functions   55  
Diagnostics   5  
Conformations   1