CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	171.96	2.51	kJ mol^-1
Hfg(0K)		2.51	kJ mol^-1
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	110.17		J K^-1 mol^-1	webbook

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	A₁	3097		1993Liu/Zho:1850
2	A₁	3015		1993Liu/Zho:1850
3	A₁	3030		1993Liu/Zho:1850
4	A₁	3015		1993Liu/Zho:1850
5	A₁	1622		1993Liu/Zho:1850
6	A₁	1570		1993Liu/Zho:1850
7	A₁	1392		1993Liu/Zho:1850
8	A₁	1314		1993Liu/Zho:1850
9	A₁	1182		1993Liu/Zho:1850
10	A₁	1083		1993Liu/Zho:1850
11	A₁	1136		1993Liu/Zho:1850
12	A₁	393		1993Liu/Zho:1850
13	A₁	167		1993Liu/Zho:1850
14	A₂	978		1993Liu/Zho:1850
15	A₂	920		1993Liu/Zho:1850
16	A₂	883		1993Liu/Zho:1850
17	A₂	709		1993Liu/Zho:1850
18	A₂	331		1993Liu/Zho:1850
19	A₂	264		1993Liu/Zho:1850
20	B₁	990		1993Liu/Zho:1850
21	B₁	910		1993Liu/Zho:1850
22	B₁	818		1993Liu/Zho:1850
23	B₁	589		1993Liu/Zho:1850
24	B₁	358		1993Liu/Zho:1850
25	B₂	3100		1993Liu/Zho:1850
26	B₂	3080		1993Liu/Zho:1850
27	B₂	3050		1993Liu/Zho:1850
28	B₂	3050		1993Liu/Zho:1850
29	B₂	1612		1993Liu/Zho:1850
30	B₂	1452		1993Liu/Zho:1850
31	B₂	1355		1993Liu/Zho:1850
32	B₂	1280		1993Liu/Zho:1850
33	B₂	1148		1993Liu/Zho:1850
34	B₂	950		1993Liu/Zho:1850
35	B₂	479		1993Liu/Zho:1850
36	B₂	243		1993Liu/Zho:1850

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.104		1	7			1976Hellwege(II/7)	weighted average
rCC	1.458		1	3			1976Hellwege(II/7)
rCC	1.337		3	5			1976Hellwege(II/7)	end =
rCC	1.368		1	2			1976Hellwege(II/7)	center =
aCCC	121.7		1	3	5		1976Hellwege(II/7)	from end
aCCC	124.4		2	1	3		1976Hellwege(II/7)

Bond Type	Count
H-C	8
C-C	2
C=C	3

Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C2	C4
C2	H8
C3	C5
C3	H9
C4	C6
C4	H10
C5	H11
C5	H13
C6	H12
C6	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	¹A₁	C_2v	True							C_2v	1	2

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1993Liu/Zho:1850	Liu and Zhou. Theoretical Study on the Structure and Vibrations of cis-1,3,5-Hexatriene. J. Phys. Chem. Vol. 97. #9. pgs. 1850-1855.	10.1021/j100111a022
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C6H8 ((Z)-hexa-1,3,5-triene)

Experimental data for C₆H₈ ((Z)-hexa-1,3,5-triene)