CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-187.80	0.79	kJ mol^-1	webbook
Hfg(0K)		0.79	kJ mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.121	0.007	1	8				rg
rCC	1.534		1	2				rg
aCCC	112.6		1	2	4			rg
aHCC	109.8		1	2	10			rg

Bond Type	Count
C-C	6
H-C	16

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	H10
C2	H11
C3	C5
C3	H12
C3	H13
C4	C6
C4	H14
C4	H15
C5	C7
C5	H16
C5	H17
C6	H18
C6	H19
C6	H20
C7	H21
C7	H22
C7	H23

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	¹A₁	C_2v	True							C_2v	1	2

	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	C3
C1	H8
C1	H9
C2	C4
C2	H10
C2	H11
C3	C5
C3	H12
C3	H13
C4	C6
C4	H14
C4	H15
C5	C7
C5	H16
C5	H17
C6	H18
C6	H19
C6	H20
C7	H21
C7	H22
C7	H23

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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	H10
C2	H11
C3	C5
C3	H12
C3	H13
C4	C6
C4	H14
C4	H15
C5	C7
C5	H16
C5	H17
C6	H18
C6	H19
C6	H20
C7	H21
C7	H22
C7	H23

Experimental data for C7H16 (heptane)

Experimental data for C₇H₁₆ (heptane)

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	H10
C2	H11
C3	C5
C3	H12
C3	H13
C4	C6
C4	H14
C4	H15
C5	C7
C5	H16
C5	H17
C6	H18
C6	H19
C6	H20
C7	H21
C7	H22
C7	H23