CCCBDB listing of experimental data page 2

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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	3016		2004Duf/Que:659-671					CH₂ a-stretch
2	A	2968							CH₂ s-stretch
3	A	2925							CH₂ s-stretch
4	A	1450							CH₂ sciss
5	A	1427							CH₂ sciss
6	A	1309							CH₂ wag
7	A	1258							CH₂ wag
8	A	1153							CH₂ twist
9	A	995							CH₂ rock
10	A	872							CC stretch
11	A	682							CCl stretch
12	A	460							CCC bend
13	A	219							CCCl bend
14	A	69							torsion
15	B	3014							CH₂ a-stretch
16	B	2970							CH₂ s-stretch
17	B	2945							CH₂ a-stretch
18	B	1451							CH₂ sciss
19	B	1355							CH₂ wag
20	B	1285							CH₂ twist
21	B	1181							CH₂ wag
22	B	1082							CC stretch
23	B	974							CH₂ rock
24	B	801							CH₂ rock
25	B	643							CCl stretch
26	B	351							CCCl bend
27	B	186							torsion

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	H6
C1	H7
C2	Cl4
C2	H8
C2	H9
C3	Cl5
C3	H10
C3	H11

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	False				2.080	NSRDS-NBS10	DT	C_2v	1	2
1	2	¹A	C_s	True							C₂	1	3

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	¹A₁	C_2v	False						C_2v	1	2
1	2	¹A	C_s	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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squib	reference	DOI
2004Duf/Que:659-671	DJ Duffy, J Quenneville, TM Baumbaugh, SA Kitchener, RK McCormick, CN Dormady, TA Croce, A Navabi, HD Stidham, SL Hsub, GA Guirgis, S Deng, JR Durig "Vibrational spectrum, ab initio calculations, conformational equilibria and torsional modes of 1,3-dichloropropane" Spectrochimica Acta Part A 60 (2004) 659–671	10.1016/S1386-1425(03)00276-2
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2ClCH2CH2Cl (1,3-dichloropropane)

Experimental data for CH₂ClCH₂CH₂Cl (1,3-dichloropropane)