CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-45.61	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

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	3088		2000Lee/Fus:157
2	A	3017		2000Lee/Fus:157
3	A	3011		2000Lee/Fus:157
4	A	2990		2000Lee/Fus:157
5	A	2974		2000Lee/Fus:157
6	A	2967		2000Lee/Fus:157
7	A	2927		2000Lee/Fus:157
8	A	1645		2000Lee/Fus:157
9	A	1452		2000Lee/Fus:157
10	A	1447		2000Lee/Fus:157
11	A	1424		2000Lee/Fus:157
12	A	1375		2000Lee/Fus:157
13	A	1297		2000Lee/Fus:157
14	A	1283		2000Lee/Fus:157
15	A	1233		2000Lee/Fus:157
16	A	1174		2000Lee/Fus:157
17	A	1090		2000Lee/Fus:157
18	A	1025		2000Lee/Fus:157
19	A	988		2000Lee/Fus:157
20	A	966		2000Lee/Fus:157
21	A	931		2000Lee/Fus:157
22	A	864		2000Lee/Fus:157
23	A	708		2000Lee/Fus:157
24	A	625		2000Lee/Fus:157
25	A	456		2000Lee/Fus:157
26	A	319		2000Lee/Fus:157
27	A	305		2000Lee/Fus:157
28	A	283		2000Lee/Fus:157
29	A	245		2000Lee/Fus:157
30	A	92		2000Lee/Fus:157

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.337	0.006	2	4			1987Kuchitsu(II/15)
rCC	1.503	0.004	2	6			1987Kuchitsu(II/15)
rCC	1.522	0.005	6	10			1987Kuchitsu(II/15)
rCCl	1.813	0.004	6	12			1987Kuchitsu(II/15)
aCCC	122.9	2.1	4	2	6		1987Kuchitsu(II/15)
aCCC	112.6	2.2	2	6	10		1987Kuchitsu(II/15)
aCCCl	109.9	0.2	2	6	12		1987Kuchitsu(II/15)

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

Atom 1	Atom 2
H1	C4
C2	C4
C2	C6
C2	H11
H3	C4
H5	C6
C6	C10
C6	Cl12
H7	C10
H8	C10
H9	C10

	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	C₁	True							C₁	3	5

squib	reference	DOI
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.
2000Lee/Fus:157	Lee, Fusheng, Hur, Liu, Gounev, and Durig. Raman and infrared spectra, conformational stability, normal coordinate analysis and ab initio calculations of 3-chloro-1-butene. J. Raman Spec. Vol. 31. pgs. 157-169.	10.1002/(SICI)1097-4555(200003)31:3<157::AID-JRS513>3.0.CO;2-2
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2CHCHClCH3 (1-Butene, 3-chloro-)

Experimental data for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)