CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	85.35	1.67	kJ mol^-1	webbook
Hfg(0K)		1.67	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-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	3082		1974sve/kov
2	A_g	3005		1974sve/kov
3	A_g	2984		1974sve/kov
4	A_g	2846		1974sve/kov
5	A_g	1642		1974sve/kov
6	A_g	1442		1974sve/kov
7	A_g	1416		1974sve/kov
8	A_g	1334		1974sve/kov
9	A_g	1280		1974sve/kov
10	A_g	1187		1974sve/kov
11	A_g	1025		1974sve/kov
12	A_g	924		1974sve/kov
13	A_g	402		1974sve/kov
14	A_g	351		1974sve/kov
15	A_u	2905		1974sve/kov				mode number reassigned in CCCBDB
16	A_u	1212		1974sve/kov				mode number reassigned in CCCBDB
17	A_u	995		1974sve/kov				mode number reassigned in CCCBDB
18	A_u	912		1974sve/kov				mode number reassigned in CCCBDB
19	A_u	774		1974sve/kov				mode number reassigned in CCCBDB
20	A_u	649		1974sve/kov				mode number reassigned in CCCBDB
23	B_g	2911		1974sve/kov
24	B_g	1280		1974sve/kov
26	B_g	996		1974sve/kov				mode number reassigned in CCCBDB
27	B_g	913		1974sve/kov				mode number reassigned in CCCBDB
28	B_g	614		1974sve/kov				mode number reassigned in CCCBDB
29	B_g	264		1974sve/kov				mode number reassigned in CCCBDB
30	B_u	3080		1974sve/kov				mode number reassigned in CCCBDB
31	B_u	2995		1974sve/kov				mode number reassigned in CCCBDB
32	B_u	2975		1974sve/kov				mode number reassigned in CCCBDB
33	B_u	2835		1974sve/kov				mode number reassigned in CCCBDB
34	B_u	1642		1974sve/kov				mode number reassigned in CCCBDB
35	B_u	1445		1974sve/kov				mode number reassigned in CCCBDB
36	B_u	1419		1974sve/kov				mode number reassigned in CCCBDB
38	B_u	1246		1974sve/kov				mode number reassigned in CCCBDB
41	B_u	552		1974sve/kov				mode number reassigned in CCCBDB

Bond Type	Count
H-C	10
C-C	3
C=C	2

Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C1	H8
C2	C4
C2	H9
C2	H10
C3	C5
C3	H11
C4	C6
C4	H12
C5	H13
C5	H14
C6	H15
C6	H16

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	C₂	True							C₂	1	3

	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	H7
C1	H8
C2	C4
C2	H9
C2	H10
C3	C5
C3	H11
C4	C6
C4	H12
C5	H13
C5	H14
C6	H15
C6	H16

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
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	H7
C1	H8
C2	C4
C2	H9
C2	H10
C3	C5
C3	H11
C4	C6
C4	H12
C5	H13
C5	H14
C6	H15
C6	H16

Experimental data for C6H10 (1,5-Hexadiene)

Experimental data for C₆H₁₀ (1,5-Hexadiene)

Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C1	H8
C2	C4
C2	H9
C2	H10
C3	C5
C3	H11
C4	C6
C4	H12
C5	H13
C5	H14
C6	H15
C6	H16