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	x
	Enthalpy 0K	x
	Energy 0K		197
	Energy 298.15K		186
	Atomization Enthalpy 298.15K	x	181	x
	Atomization Enthalpy 0K	x	183	x
	Entropy (298.15K)	x	178	x
	Entropy at any temperature		178
	Integrated Heat Capacity	x	178	x
	Heat Capacity (Cp)	x	178	x
	Nuclear Repulsion Energy		193
	HOMO-LUMO Energies		185
	Barriers to Internal Rotation		0
Geometries	Cartesians		167
	Internal Coordinates		167
	Products of moments of inertia		181
	Rotational Constants		187
	Point Group		189
Vibrations	Vibrational Frequencies		186
	Vibrational Intensities		185
	Zero-point energies		186
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole	x	151	x
	Quadrupole		148
	Polarizability		131
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1