CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-184.10	kJ mol^-1	TRC
Hfg(0K)	-166.60	kJ mol^-1	TRC
Entropy (298.15K)	267.34	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.34	kJ mol^-1	TRC
Heat Capacity (298.15K)	65.57	J K^-1 mol^-1	webbook
Barrier to Internal Rotation	11.4	kJ mol^-1

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	2996		Shim
2	A₁	2817		Shim
3	A₁	1464		Shim
4	A₁	1452		Shim
5	A₁	1244		Shim
6	A₁	928		Shim
7	A₁	418		Shim
8	A₂	2952		Shim
9	A₂	1464		Shim
10	A₂	1150		Shim
11	A₂	203		Shim
12	B₁	2925		Shim
13	B₁	1464		Shim
14	B₁	1179		Shim
15	B₁	242		Shim
16	B₂	2996		Shim
17	B₂	2817		Shim
18	B₂	1464		Shim
19	B₂	1452		Shim
20	B₂	1227		Shim
21	B₂	1102		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.411	0.001	1	2			2003Nii/Hay:65	rs
rCH	1.085	0.001	2	4			2003Nii/Hay:65	rs, H in COC plane
rCH	1.099	0.001	2	6			2003Nii/Hay:65	rs, H out of COC plane
aCOC	111.2	0.01	2	1	3		2003Nii/Hay:65	rs
aHCO	107.12	0.01	1	2	4		2003Nii/Hay:65	rs, to H in COC plane
aHCO	111.01	0.01	1	2	6		2003Nii/Hay:65	rs, to H out of COC plane
aHCH	109.21	0.01	4	2	6		2003Nii/Hay:65	rs, from H in OCO plane to out of plane H
aHCH	108.03	0.01	6	2	7		2003Nii/Hay:65	rs, between Hs out of OCO plane

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.5952
C2	0.0000	1.1669	-0.1963
C3	0.0000	-1.1669	-0.1963
H4	0.0000	2.0489	0.4542
H5	0.0000	-2.0489	0.4542
H6	0.8950	1.1787	-0.8287
H7	-0.8950	1.1787	-0.8287
H8	-0.8950	-1.1787	-0.8287
H9	0.8950	-1.1787	-0.8287

	O1	C2	C3	H4	H5	H6	H7	H8	H9
O1		1.4100	1.4100	2.0538	2.0538	2.0538	2.0538	2.0538	2.0538
C2	1.4100		2.3338	1.0960	3.2810	1.0960	1.0960	2.5890	2.5890
C3	1.4100	2.3338		3.2810	1.0960	2.5890	2.5890	1.0960	1.0960
H4	2.0538	1.0960	3.2810		4.0979	1.7901	1.7901	3.5867	3.5867
H5	2.0538	3.2810	1.0960	4.0979		3.5867	3.5867	1.7901	1.7901
H6	2.0538	1.0960	2.5890	1.7901	3.5867		1.7901	2.9600	2.3574
H7	2.0538	1.0960	2.5890	1.7901	3.5867	1.7901		2.3574	2.9600
H8	2.0538	2.5890	1.0960	3.5867	1.7901	2.9600	2.3574		1.7901
H9	2.0538	2.5890	1.0960	3.5867	1.7901	2.3574	2.9600	1.7901

	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
O1	C2	H4	109.442	O1	C2	H6	109.442
O1	C2	H7	109.442	O1	C3	H5	109.442
O1	C3	H8	109.442	O1	C3	H9	109.442
C2	O1	C3	111.700	H4	C2	H6	109.500
H4	C2	H7	109.500	H5	C3	H8	109.500
H5	C3	H9	109.500	H6	C2	H7	109.500
H8	C3	H9	109.500

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_2v	True				1.302	1963BLu/Kas:2753-2760	MW μ₀ ± 0.01D C2D6O 1.319 ± 0.01 D	C_2v	1	2

squib	reference	DOI
1963BLu/Kas:2753-2760	U Blukis, PH Kasai, RJ Myers "Microwave Spectra and Structure of Dimethyl Ether" J. Chem. Phys. 38, 2753 (1963)	10.1063/1.1733585
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
2003Nii/Hay:65	Y Niide, M Hayashi "Reinvestigation of microwave spectrum of dimethyl ether and rs structures of analogous molecules" J. Mol. Spec. 220 (2003) 65-79	10.1016/S0022-2852(03)00076-6
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-O	2
H-C	6

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Experimental data for CH3OCH3 (Dimethyl ether)

Experimental data for CH₃OCH₃ (Dimethyl ether)