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

All data (experiment and calculated) in the CCCBDB for C4H10O2 (1,4-Butanediol)

Other names
1,4-BD; 1,4-Butanediol; 1,4-Butylene glycol; 1,4-Dihydroxybutane; 1,4-Tetramethylene glycol; Butane-1,4-diol; Butanediol; Diol 14B; Sucol B; Tetramethylene 1,4-diol; Tetramethylene glycol;
INChI
InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

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   192  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  167 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  157 
Quadrupole quadrupole  154 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   2 x