CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	24.90	4.20	kJ mol^-1	TRC
Hfg(0K)		4.20	kJ mol^-1	TRC
Entropy (298.15K)	337.40	3.40	J K^-1 mol^-1	TRC
Heat Capacity (298.15K)	114.30	1.10	J K^-1 mol^-1	TRC

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	3072		1970Gre:1503				1
2	A_g	1574						2
3	A_g	1169						3
4	A_g	1096						4
5	A_g	747						5
6	A_g	328						6
7	A_u	951						16
8	A_u	405						17
9	B_1g	815						7
10	B_1u	3078						18
11	B_1u	1477						19
12	B_1u	1090						20
13	B_1u	1015						21
14	B_1u	550						22
15	B_2g	934						8
16	B_2g	687						9
17	B_2g	298						10
18	B_2u	3087						23
19	B_2u	1394						24
20	B_2u	1220						25
21	B_2u	1107						26
22	B_2u	226						27
23	B_3g	3065						11
24	B_3g	1574						12
25	B_3g	1290						13
26	B_3g	626						14
27	B_3g	350						15
28	B_3u	819						28
29	B_3u	485						29
30	B_3u	122						30

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.388	0.001	1	3			1987Kuchitsu(II/15)
rCC	1.394	0.002	3	6			1987Kuchitsu(II/15)
rCCl	1.729	0.001	1	7			1987Kuchitsu(II/15)
rHC	1.081	0.004	3	9			1987Kuchitsu(II/15)
aCCC	121.6	0.1	3	1	4		1987Kuchitsu(II/15)
aHCC	120		3	6	12		1987Kuchitsu(II/15)	assumed

Bond Type	Count
C:C	6
H-C	4
C-Cl	2

Atom 1	Atom 2
C1	C3
C1	C4
C1	Cl7
C2	C5
C2	C6
C2	Cl8
C3	C6
C3	H9
C4	C5
C4	H10
C5	H11
C6	H12

	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

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	D_2h	True							D_2h	0	2

squib	reference	DOI
1970Gre:1503	JHS Green "Vibrational spectra of benzene derivatives - VI. p-Disubstituted compounds" Spectrochimica Acta A 26, 1503-1513, 1970	10.1016/0584-8539(70)80211-2
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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 C6H4Cl2 (1,4-dichlorobenzene)

Experimental data for C₆H₄Cl₂ (1,4-dichlorobenzene)