CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	171.00	3.00	kJ mol^-1	1996Tsang
Hfg(0K)		3.00	kJ mol^-1	1996Tsang
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	62.64		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
1	A₁	3114		VEEL5
2	A₁	3048		VEEL5
4	A₁	1488		VEEL5
5	A₁	1245		VEEL5
6	A₁	1066		VEEL5
7	A₁	427		VEEL5
9	A₂	549		VEEL5
10	B₁	968		VEEL5
11	B₁	802		VEEL5
12	B₁	518		VEEL5
13	B₂	3105		VEEL5
14	B₂	3016		VEEL5
15	B₂	1463		VEEL5
16	B₂	1389		VEEL5
17	B₂	1182		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.428		1	3			1986Vaj/Tre:4352
rCH	1.069		1	2			1986Vaj/Tre:4352	mean of all CH bonds
aCCC	124.6		3	1	4		1986Vaj/Tre:4352
aHCC	120.9		1	3	5		1986Vaj/Tre:4352	middle C - C - H
aHCC	117.7		2	1	3		1986Vaj/Tre:4352	by symmetry

Atom	x (Å)	y (Å)
C1	0.0000	0.0000
H2	0.0000	1.0690
C3	-1.2643	-0.6638
C4	1.2643	-0.6638
H5	-2.1768	-0.1068
H6	2.1768	-0.1068
H7	-1.2643	-1.7328
H8	1.2643	-1.7328

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0690	1.4280	1.4280	2.1794	2.1794	2.1450	2.1450
H2	1.0690		2.1450	2.1450	2.4741	2.4741	3.0739	3.0739
C3	1.4280	2.1450		2.5287	1.0690	3.4859	1.0690	2.7454
C4	1.4280	2.1450	2.5287		3.4859	1.0690	2.7454	1.0690
H5	2.1794	2.4741	1.0690	3.4859		4.3536	1.8645	3.8059
H6	2.1794	2.4741	3.4859	1.0690	4.3536		3.8059	1.8645
H7	2.1450	3.0739	1.0690	2.7454	1.8645	3.8059		2.5287
H8	2.1450	3.0739	2.7454	1.0690	3.8059	1.8645	2.5287

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.900	C1	C3	H7	117.700
C1	C4	H6	120.900	C1	C4	H8	117.700
H2	C1	C3	117.700	H2	C1	C4	117.700
C3	C1	C4	124.600	H5	C3	H7	121.400
H6	C4	H8	121.400

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	²A₂	C_2v	True							C_2v	1	2
1	2	²A^"	C_s	False							C_s	2	3

squib	reference	DOI
1986Vaj/Tre:4352	Vajda, E., Tremmel, J., Rozsondai, B., Hargittai, I., Maltsev, A. K., Kagramanov, N. D., Nefedov, O. M., Molecular Structure of Allyl Radical from Electron Diffraction, J. Am. Chem. Soc. 108 4352-4353	10.1021/ja00275a020
1992Hir/Yam:2963	Hirota, E.; Yamada, C.; Okunishi, M. "Infrared diode alser spectroscopy of the allyl radical. The (nu)11 band." Journal of Chemical Physics. 97, 2963-2970 (1992)	10.1063/1.463037
1996Tsang	Tsang,W. in "Energetics of Organic Free Radicals", ed. Martinho Simoes, J.A.; Greenberg, A.; Liebman, J.F, Blackie Academic and Professional, London, 1996	10.1007/978-94-009-0099-8
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=C	1
H-C	5
C-C	1

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Experimental data for C3H5 (Allyl radical)

Experimental data for C₃H₅ (Allyl radical)