CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-255.00	15.00	kJ mol^-1	Gurvich
Hfg(0K)	-246.97	15.00	kJ mol^-1	Gurvich
Entropy (298.15K)	222.82		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.14		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	37.50		J K^-1 mol^-1	Gurvich

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	2930		Shim	37.4		1952Bar/McK:1494	Intensity from 1952Bar/McK:1494	CH₃ s-stretch
2	A₁	1464		Shim	3.4		1952Bar/McK:1494		CH₃ s-deform
3	A₁	1049		Shim	108.4		1952Bar/McK:1494		CF stretch
4	E	3006		Shim	37.4		1952Bar/McK:1494		CH₃ d-stretch
5	E	1467		Shim	6.0		1952Bar/McK:1494		CH₃ d-deform
6	E	1182		Shim	1.7		1952Bar/McK:1494		CH₃ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.087	0.001	1	3			1999Dem/Bre:129
rCF	1.383	0.001	1	2			1999Dem/Bre:129
aHCH	110.2	0.1	3	1	4		1999Dem/Bre:129
aHCF	108.73	0.1	2	1	3		1999Dem/Bre:129	From symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.6244
F2	0.0000	0.0000	0.7402
H3	0.0000	1.0245	-0.9718
H4	0.8873	-0.5123	-0.9718
H5	-0.8873	-0.5123	-0.9718

	C1	F2	H3	H4	H5
C1		1.3646	1.0818	1.0818	1.0818
F2	1.3646		1.9951	1.9951	1.9951
H3	1.0818	1.9951		1.7745	1.7745
H4	1.0818	1.9951	1.7745		1.7745
H5	1.0818	1.9951	1.7745	1.7745

	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
F2	C1	H3	108.730	F2	C1	H4	108.730
F2	C1	H5	108.730	H3	C1	H4	110.202
H3	C1	H5	110.202	H4	C1	H5	110.202

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				1.847	1974Hel/Hel(II/6)	MW μ₀	C_3v	1	1

squib	reference	DOI
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1993Pap/Hsu:33	Papousek, D.; Hsu, Y.C.; Chen, H.S.; Pracna, P.; Klee, S.; Winnewisser, M. "Far Infrared Specturm and Ground State Parameters of 12CH3F." Journal of Molecular Spectroscopy. 159, 33-41 (1993)	10.1006/jmsp.1993.1102
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
1999Dem/Bre:129	Demaison, Breidung, Thiel, Papousek, The Equilibrium Structure of Methyl Fluoride, Structural Chemistry, Vol. 10, #2, pgs. 129-133	10.1023/A:1022085314343
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	3
C-F	1

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Experimental data for CH3F+ (methyl fluoride cation)

Experimental data for CH₃F⁺ (methyl fluoride cation)