CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-274.60	kJ mol^-1	TRC
Hfg(0K)	-244.40	kJ mol^-1	TRC
Entropy (298.15K)	361.59	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	20.63	kJ mol^-1	TRC
Heat Capacity (298.15K)	108.03	J K^-1 mol^-1	webbook

Bond Type	Count
H-C	9
H-O	1
C-C	3
C-O	1

Atom 1	Atom 2
C1	C2
C1	O5
C1	H6
C1	H7
C2	C3
C2	H8
C2	H9
C3	C4
C3	H10
C3	H11
C4	H12
C4	H13
C4	H14
O5	H15

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	False							C_s	2	3
1	2	¹A	C₁	True				1.660	NSRDS-NBS10	DT	C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	False						C_s	2	3
1	2	¹A	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	O5
C1	H6
C1	H7
C2	C3
C2	H8
C2	H9
C3	C4
C3	H10
C3	H11
C4	H12
C4	H13
C4	H14
O5	H15

squib	reference	DOI
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	O5
C1	H6
C1	H7
C2	C3
C2	H8
C2	H9
C3	C4
C3	H10
C3	H11
C4	H12
C4	H13
C4	H14
O5	H15

Experimental data for C4H10O (1-Butanol)

Experimental data for C₄H₁₀O (1-Butanol)

Atom 1	Atom 2
C1	C2
C1	O5
C1	H6
C1	H7
C2	C3
C2	H8
C2	H9
C3	C4
C3	H10
C3	H11
C4	H12
C4	H13
C4	H14
O5	H15