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

All data (experiment and calculated) in the CCCBDB for C4H10O2 (1,3-Butanediol)

Other names
1,3-Butandiol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; β-Butylene glycol; Butane-1,3-diol; Methyltrimethylene glycol; beta-Butylene glycol;
INChI
InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

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   193  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1