CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-125.79	0.70	kJ mol^-1	TRC	unc. From 1972Pit/Pil:2224
Hfg(0K)	-98.53	0.70	kJ mol^-1	TRC	unc. From 1972Pit/Pil:2224
Entropy (298.15K)	310.02		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	19.27		kJ mol^-1	TRC
Heat Capacity (298.15K)	98.49		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	16.6		kJ mol^-1	1995Her/Vek:578	V1=242, V2=43, V3=1146, V4=40, V5=-6, V6=-36 cm^-1

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_g	2965		Shim
2	A_g	2872		Shim
3	A_g	2853		Shim
4	A_g	1460		Shim
5	A_g	1442		Shim
6	A_g	1382		Shim
7	A_g	1361		Shim
8	A_g	1151		Shim
9	A_g	1059		Shim
10	A_g	837		Shim
11	A_g	425		Shim
12	A_u	2968		Shim
13	A_u	2930		Shim
14	A_u	1461		Shim
15	A_u	1257		Shim
16	A_u	948		Shim
17	A_u	731		Shim
18	A_u	194		Shim
19	A_u	102		Shim
20	B_g	2965		Shim
21	B_g	2912		Shim
22	B_g	1460		Shim
23	B_g	1300		Shim
24	B_g	1180		Shim
25	B_g	803		Shim
26	B_g	225		Shim
27	B_u	2968		Shim
28	B_u	2870		Shim
29	B_u	2853		Shim
30	B_u	1461		Shim
31	B_u	1461		Shim
32	B_u	1379		Shim
33	B_u	1290		Shim
34	B_u	1009		Shim
35	B_u	964		Shim
36	B_u	271		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.531		1	2			1998Kuc	rg
rCH	1.117		1	5			1998Kuc	rg
aCCC	113.8		2	1	3		1998Kuc
aHCC	111		1	2	7		1998Kuc	average
d	64.9		3	1	2	4	1998Kuc	gauche

Bond Type	Count
H-C	10
C-C	3

Atom 1	Atom 2
C1	C2
C1	C3
C1	H5
C1	H6
C2	C4
C2	H7
C2	H8
C3	H9
C3	H11
C3	H12
C4	H10
C4	H13
C4	H14

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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_g	Anti	True				0.000			C_2h	0	3
1	2	¹A	Gauche	False				0.090	1989Hut/Maj:131-140	+-0.0015	C₂	1	3

squib	reference	DOI
1989Hut/Maj:131-140	W Huttner, W Majer, H Kastle "Ground-state rotational spectrum and spectroscopic parameters of the gauche butane conformer" Mol. Phys. 67, 131-140, 1989	10.1080/00268978900100961
1995Her/Vek:578	WA Herrebout, BJ van der Veken, A Wang, JR Durig "Enthalpy Difference between Conformers of n-Butane and the Potential Function Governing Conformational Interchange" J. Phys. Chem. 1995, 99, 578-585	10.1021/j100002a020
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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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Experimental data for CH3CH2CH2CH3 (Butane)

Experimental data for CH₃CH₂CH₂CH₃ (Butane)