CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	29.00	3.80	kJ mol^-1	TRC
Hfg(0K)		3.80	kJ mol^-1	TRC
Entropy (298.15K)	344.20	3.40	J K^-1 mol^-1	TRC
Heat Capacity (298.15K)	114.50	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
2	A₁	3071		1970Gree:1523
3	A₁	3071
4	A₁	1577
5	A₁	1412
6	A₁	1124
7	A₁	1073
8	A₁	997
9	A₁	663
10	A₁	398
11	A₁	198
12	A₂	892
13	A₂	532
14	A₂	212
15	B₁	964
16	B₁	867
17	B₁	773
18	B₁	672
19	B₁	433
20	B₁	175
21	B₂	3095
22	B₂	1577
23	B₂	1462
24	B₂	1289
25	B₂	1258
26	B₂	1161
27	B₂	1080
28	B₂	784
29	B₂	429
30	B₂	365

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.388	0.004	1	2			1998Kuc
rCC	1.392	0.003	2	4			1998Kuc
rCC	1.404	0.003	4	6			1998Kuc
rCCl	1.736	0.001	4	7			1998Kuc
rHC	1.091	0.006	6	12			1998Kuc
rHC	1.085	0.002	2	10			1998Kuc
rHC	1.091	0.007	1	9
aCCC	118.1	0.4	4	6	5		1998Kuc
aCCC	122.3	0.2	2	4	6		1998Kuc
aCCC	118.1	0.2	1	2	4		1998Kuc
aCCC	121.1	0.4	2	1	3
aCCCl	118.9	0.3	6	4	7		1998Kuc
aCCH	121.2	0.2	4	2	10		1998Kuc

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	H9
C2	C4
C2	H10
C3	C5
C3	H11
C4	C6
C4	Cl7
C5	C6
C5	Cl8
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	¹A₁	C_2v	True							C_2v	1	2

squib	reference	DOI
1993Ond/Ats:101	M Onda, M Atsuki, J Yamaguchi, K Suga, I Yamaguchi "Microwave spectra and structure of 1,3-dichlorobenzene" J. Mol. Struct. 295 (1993) 101-104	10.1016/0022-2860(93)85010-R
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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 (1,3-dichlorobenzene)

Experimental data for C₆H₄Cl₂ (1,3-dichlorobenzene)