CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-195.00	1.30	kJ mol^-1	webbook
Hfg(0K)		1.30	kJ mol^-1	webbook
Entropy (298.15K)	419.99		J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	164.50	0.20	J K^-1 mol^-1	webbook

Bond Type	Count
C-C	6
H-C	16

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

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

Experimental data for C7H16 (2-methylhexane)

Experimental data for C₇H₁₆ (2-methylhexane)

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