CCCBDB listing of experimental data page 2

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Property	Value	units	Reference	Comment
Hfg(298.15K)	-49.37	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Barrier to Internal Rotation	10.1	kJ mol^-1	1993Dur/Cos:257	V1=-371, V2=-103, V3=622, V4=123, V6=-20 cm^-1

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	3000		1993Dur/Cos:257
23	A	761		1993Dur/Cos:257
24	A	715		1993Dur/Cos:257
25	A	576		1993Dur/Cos:257
26	A	305		1993Dur/Cos:257
30	A	111		1993Dur/Cos:257

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.342		2	3			1992Kuchitsu(II/21)
rCC	1.496		1	2			1992Kuchitsu(II/21)	average
rCCl	1.807		1	5			1992Kuchitsu(II/21)
rCH	1.111		1	6			1992Kuchitsu(II/21)	average
aCCC	125.3		1	2	3		1992Kuchitsu(II/21)	average
aCCCl	110.3		2	1	5		1992Kuchitsu(II/21)
aHCC	120		2	3	9		1992Kuchitsu(II/21)
aHCC	122.7		1	2	8		1992Kuchitsu(II/21)	average

Bond Type	Count
H-C	7
C-C	2
C=C	1
C-Cl	1

Atom 1	Atom 2
C1	C2
C1	Cl5
C1	H6
C1	H7
C2	C3
C2	H8
C3	C4
C3	H9
C4	H10
C4	H11
C4	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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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	False							C_s	2	3
1	2	¹A	C₁	False							C₁	3	5

squib	reference	DOI
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
1993Dur/Cos:257	Durig, Costner, Wang, Frierson, and Durig. Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene. J. Mol. Struct. Vol. 300. pgs. 25y-279.	10.1016/0022-2860(93)87023-3
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

Experimental data for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)