CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	15.50	0.80	kJ mol^-1	2005Rus/Bog:573
Hfg(0K)		0.80	kJ 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	2933		webbook				2969.8 and 2861.0 Fermi resonance with 2nu5	CH₃ s-stretch
2	A₁	1252		webbook					CH₃ s-deform
3	A₁	533		webbook					CI str
4	E	3060		webbook					CH₃ d-stretch
5	E	1436		webbook					CH₃ d-deform
6	E	882		webbook					CH₃ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.084	0.003	1	3			1998Kuc	rs
rCI	2.136	0.002	1	2			1998Kuc	rs
aHCI	107.47	0.2	2	1	3		1998Kuc
aHCH	111.4	0.2	3	1	4			by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.8100
I2	0.0000	0.0000	0.3258
H3	0.0000	1.0340	-2.1354
H4	0.8955	-0.5170	-2.1354
H5	-0.8955	-0.5170	-2.1354

	C1	I2	H3	H4	H5
C1		2.1358	1.0840	1.0840	1.0840
I2	2.1358		2.6696	2.6696	2.6696
H3	1.0840	2.6696		1.7909	1.7909
H4	1.0840	2.6696	1.7909		1.7909
H5	1.0840	2.6696	1.7909	1.7909

	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
I2	C1	H3	107.470	I2	C1	H4	107.470
I2	C1	H5	107.470	H3	C1	H4	111.396
H3	C1	H5	111.396	H4	C1	H5	111.396

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	¹A₁	C_3v	True				1.620	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1975mal:94	PD Mallinson "The microwave spectrum of CH2DI" J. Molecular Spectroscopy 55, 94-107 (1975)	10.1016/0022-2852(75)90255-6
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-I	1
H-C	3

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Experimental data for CH3I (methyl iodide)

Experimental data for CH₃I (methyl iodide)