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

All data (experiment and calculated) in the CCCBDB for C4H10O (1-Butanol)

Other names
1-Butanol; 1-Butyl alcohol; 1-Hydroxybutane; Alcool butylique; Butan-1-ol; Butanol; Butanolen; Butanolo; Butyl alcohol; Butyl hydroxide; Butylowy alkohol; Butyric alcohol; CCS 203; Hemostyp; Methylolpropane; NA 1120; NBA; n-Butan-1-ol; n-Butanol; n-Butanolbutanolen; n-Butyl alcohol; n-C4H9OH; Propylcarbinol; Propylmethanol; Rcra waste number U031; UN 1120;
INChI
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

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 x    
Energy 0K   336  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   337  
HOMO-LUMO Energies HOMO energies   318  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  336  
Internal Coordinates bond lengths bond angles  336 
Products of moments of inertia moments of inertia  328 
Rotational Constants rotational constants  336 
Point Group  338 
Vibrations Vibrational Frequencies vibrations  334 
Vibrational Intensities  318 
Zero-point energies  334 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   213  
Dipole dipole x274x
Quadrupole quadrupole  246 
Polarizability polarizability  213 
Other results Spin   0  
Number of basis functions   35  
Diagnostics   4  
Conformations   1