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'	2957		1978Chr/Gle:179					CH₂ s-stretch
2	A'	2261							C#C str
3	A'	1433							CH₂ sciss
4	A'	1264							CH₂ wag
5	A'	1098							CC stretch
6	A'	709							C-Cl stretch
7	A'	617							C-Cl stretch
8	A'	424							bend
9	A'	282							C#CCl bend
10	A'	89							C#CC bend
11	A"	2994							CH₂ a-stretch
12	A"	1172							CH₂ twist
13	A"	904							CH₂ rock
14	A"	337							C#CCl bend
15	A"	176							C#CC bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.201	0.010	1	2			1987Kuchitsu(II/15)
rCC	1.456	0.010	2	3			1987Kuchitsu(II/15)
rHC	1.093	0.015	3	6			1987Kuchitsu(II/15)
rCCl	1.638	0.005	1	4			1987Kuchitsu(II/15)
rCCl	1.779	0.006	3	5			1987Kuchitsu(II/15)
aHCH	98.95	1	6	3	7		1987Kuchitsu(II/15)
aHCC	108.8	5	2	3	6		1987Kuchitsu(II/15)
aCCCl	112.13	0.5	2	3	5		1987Kuchitsu(II/15)
aCCC	182.7	1.4	1	2	3		1987Kuchitsu(II/15)
aCCCl	176.6	1.1	2	1	4		1987Kuchitsu(II/15)

Bond Type	Count
C-C	1
C#C	1
C-Cl	2
H-C	2

Atom 1	Atom 2
C1	C2
C1	Cl4
C2	C3
C3	Cl5
C3	H6
C3	H7

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^'	C_s	True							C_s	2	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
1978Chr/Gle:179	D Christen, F Gleisberg, G Kremer, W Zeil "Normal Coordinate Analysis, Vibrational Spectra, and Centrifugal Distortion Constatns of 1,3-Dichloropropyne and Its Monodeuterated Species" J. Mol. Spect. 70, 179-187 (1978)	10.1016/0022-2852(78)90152-2
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.

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Experimental data for CH2ClCCCl (1,3-dichloropropyne)

Experimental data for CH₂ClCCCl (1,3-dichloropropyne)