CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	86.60	2.00	kJ mol^-1	1997See/Sla:1709
Hfg(0K)		2.00	kJ mol^-1	1997See/Sla:1709
Entropy (298.15K)	281.00	5.00	J K^-1 mol^-1	1997See/Sla:1709
Integrated Heat Capacity (0 to 298.15K)	15.91		kJ mol^-1	TRC
Heat Capacity (298.15K)	69.26		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	A'	3052		VEEL5				CH stretch
2	A'	3052		VEEL5				CH stretch
3	A'	2920		VEEL5				CH3 stretch
4	A'	2850		VEEL5				CH3 stretch
5	A'	1468		VEEL5				CH3 deform
6	A'	1440		VEEL5				CH3 deform
8	A'	1165		VEEL5				CH3 rock
10	A'	879		VEEL5				CC stretch
12	A'	364		VEEL5				OPLA
14	A"	2920		VEEL5				CH3 stretch
15	A"	2920		VEEL5				CH3 stretch
16	A"	2830		VEEL5				CH3 stretch
19	A"	1388		VEEL5				CH3 deform
20	A"	1378		VEEL5				CH3 deform

Bond Type	Count
H-C	7
C-C	2

Atom 1	Atom 2
C1	C2
C1	C3
C1	H4
C2	H5
C2	H7
C2	H8
C3	H6
C3	H9
C3	H10

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	²A	C₂	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
1997See/Sla:1709	JA Seetula, IR Slagle "Kinetics and thermochemistry of the R + HBR = RH + Br (R= n-C3H7, isoC3H7, n-C4H9, isoC4H9, sec-C4H9 or tert-C4H9" J. Chem. Soc. Faraday Trans. 1997, 93(9), 1709-1719	10.1039/a608224f
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

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Experimental data for CH3CHCH3 (Isopropyl radical)

Experimental data for CH₃CHCH₃ (Isopropyl radical)