CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	146.70	0.30	kJ mol^-1	2005Rus/Bog:573
Hfg(0K)	150.00	0.30	kJ mol^-1	2005Rus/Bog:573
Entropy (298.15K)	194.01		J K^-1 mol^-1	2005Rus/Bog:573
Integrated Heat Capacity (0 to 298.15K)	10.37		kJ mol^-1	2005Rus/Bog:573
Heat Capacity (298.15K)	38.42		J K^-1 mol^-1	2005Rus/Bog:573

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'	3004		VEEL5					CH₃ s-stretch
2	A₂"	606		VEEL5					OPLA
3	E'	3161		VEEL5					CH₃ d-stretch
4	E'	1396		VEEL5					CH₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.079		1	2			1966Herzberg
aHCH	120		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)
C1	0.0000	0.0000
H2	1.0790	0.0000
H3	-0.5395	-0.9344
H4	-0.5395	0.9344

	C1	H2	H3	H4
C1		1.0790	1.0790	1.0790
H2	1.0790		1.8689	1.8689
H3	1.0790	1.8689		1.8689
H4	1.0790	1.8689	1.8689

	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	²A₁	D_3h	True				0.000	NSRDS-NBS10		D_3h	0	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1981Yam/Hir:5256	Yamada, C.; Hirota, E. Kawaguchi, K. "Diode laser study of the (nu)2 band of the methyl radical." Journal of Chemical Physics. 75, 5256-5264 (1981)	10.1063/1.441991
2005Rus/Bog:573	B Ruscic, JE Boggs, A Burcat, AG Csaszar, J Demaison, R Janoschek, JML Martin, ML Morton, MJ Rossi, JF Stanton, PG Szalay, PR Westmoreland, F Zabel, T Berces "IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I" J. Phys. Chem. Ref. Data, Vol. 34, No. 2, 2005, 573	10.1063/1.1724828
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	H3	120.000		H2	C1	H4	120.000
H3	C1	H4	120.000

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Experimental data for CH3+ (methyl cation)

Experimental data for CH₃⁺ (methyl cation)