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

All data (experiment and calculated) in the CCCBDB for C3H6O3 (1,3,5-Trioxane)

Other names
1,3,5-Trioxacyclohexane; 1,3,5-Trioxan; 1,3,5-Trioxane; Aldeform; Formagene; Formaldehyde, trimer; Marvosan; Metaformaldehyde; Paraform; Paraformal; Paraformaldehyde; Polymerized formaldehyde; Polyoxymethylene; s-Trioxan; s-Trioxane; s-Trixane; sym-Trioxane; Trioxan; Triformol; Trioxymethylen; Trioxymethyleen; Trioxymethylene; Trioxane; Triossimetilene; Trioxin;
INChI
InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

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   203  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x171x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy x164x
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity x164x
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  189 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  185 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x161x
Quadrupole quadrupole  154 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1