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

All data (experiment and calculated) in the CCCBDB for CH2(OH)2 (methanediol)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   321  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   322  
HOMO-LUMO Energies HOMO energies   322  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  322  
Internal Coordinates bond lengths bond angles  322 
Products of moments of inertia moments of inertia  311 
Rotational Constants rotational constants  319 
Point Group  323 
Vibrations Vibrational Frequencies vibrations  319 
Vibrational Intensities  319 
Zero-point energies  319 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  258 
Quadrupole quadrupole  230 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1