CCCBDB listing of experimental data page 2

Experimental data for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)

Other names
α,β-Dimethoxyethane; 1,2-Dimethoxyethane; 1,2-Ethanediol dimethyl ether; 2,5-Dioxahexane; Dimethoxyethane; Dimethyl cellosolve; Dimethyl cellosolve monoglyme; Egdme; Ethane, 1,2-dimethoxy-; Ethylene dimethyl ether; Ethylene glycol dimethyl ether; Glycol dimethyl ether; Glyme; Monoethylene glycol dimethyl ether; Monoglyme; alpha,beta-Dimethoxyethane;

Other names

α,β-Dimethoxyethane; 1,2-Dimethoxyethane; 1,2-Ethanediol dimethyl ether; 2,5-Dioxahexane; Dimethoxyethane; Dimethyl cellosolve; Dimethyl cellosolve monoglyme; Egdme; Ethane, 1,2-dimethoxy-; Ethylene dimethyl ether; Ethylene glycol dimethyl ether; Glycol dimethyl ether; Glyme; Monoethylene glycol dimethyl ether; Monoglyme; alpha,beta-Dimethoxyethane;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3	XTHFKEDIFFGKHM-UHFFFAOYSA-N	COCCOC	1,2-Dimethoxyethane

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

XTHFKEDIFFGKHM-UHFFFAOYSA-N

COCCOC

1,2-Dimethoxyethane

State	Conformation
¹A_g	C2H

State

Conformation

¹A_g

C2H

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-342.80	0.70	kJ mol^-1	webbook
Hfg(0K)		0.70	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description

Calculated vibrational frequencies for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Ethane, 1,2-dimethoxy-

Point Group C_2h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.410		1	4			1987Kuchitsu(II/15)
rCC	1.504		5	6			1987Kuchitsu(II/15)	!assumed
rCH	1.109		3	8			1987Kuchitsu(II/15)
aCOC	110.7		4	1	5		1987Kuchitsu(II/15)
aCCO	113.2		1	5	6		1987Kuchitsu(II/15)
aHCC	110		5	6	15		1987Kuchitsu(II/15)	!assumed
aHCO	110.1		1	4	7		1987Kuchitsu(II/15)	!assumed

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
O1	-1.3518	-1.2497	0.0000
O2	1.3518	1.2497	0.0000
C3	1.3518	2.6597	0.0000
C4	-1.3518	-2.6597	0.0000
C5	-0.0328	-0.7513	0.0000
C6	0.0328	0.7513	0.0000
H7	-2.3932	-3.0408	0.0000
H8	2.3932	3.0408	0.0000
H9	0.8317	3.0408	0.9023
H10	0.8317	3.0408	-0.9023
H11	-0.8317	-3.0408	0.9023
H12	-0.8317	-3.0408	-0.9023
H13	0.5273	-1.1554	-0.8677
H14	0.5273	-1.1554	0.8677
H15	-0.5273	1.1554	-0.8677
H16	-0.5273	1.1554	0.8677

Atom - Atom Distances bond lengths

Distances in Å

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6819	4.7531	1.4100	1.4100	2.4333	2.0719	5.6950	4.8980	4.8980	2.0719	2.0719	2.0719	2.0719	2.6864	2.6864
O2	3.6819		1.4100	4.7531	2.4333	1.4100	5.6950	2.0719	2.0719	2.0719	4.8980	4.8980	2.6864	2.6864	2.0719	2.0719
C3	4.7531	1.4100		5.9670	3.6813	2.3198	6.8206	1.1090	1.1090	1.1090	6.1707	6.1707	3.9984	3.9984	2.5587	2.5587
C4	1.4100	4.7531	5.9670		2.3198	3.6813	1.1090	6.8206	6.1707	6.1707	1.1090	1.1090	2.5587	2.5587	3.9984	3.9984
C5	1.4100	2.4333	3.6813	2.3198		1.5040	3.2884	4.5017	3.9927	3.9927	2.5873	2.5873	1.1090	1.1090	2.1524	2.1524
C6	2.4333	1.4100	2.3198	3.6813	1.5040		4.5017	3.2884	2.5873	2.5873	3.9927	3.9927	2.1524	2.1524	1.1090	1.1090
H7	2.0719	5.6950	6.8206	1.1090	3.2884	4.5017		7.7393	6.9427	6.9427	1.8035	1.8035	3.5829	3.5829	4.6736	4.6736
H8	5.6950	2.0719	1.1090	6.8206	4.5017	3.2884	7.7393		1.8035	1.8035	6.9427	6.9427	4.6736	4.6736	3.5829	3.5829
H9	4.8980	2.0719	1.1090	6.1707	3.9927	2.5873	6.9427	1.8035		1.8046	6.3050	6.5582	4.5644	4.2074	2.9214	2.3244
H10	4.8980	2.0719	1.1090	6.1707	3.9927	2.5873	6.9427	1.8035	1.8046		6.5582	6.3050	4.2074	4.5644	2.3244	2.9214
H11	2.0719	4.8980	6.1707	1.1090	2.5873	3.9927	1.8035	6.9427	6.3050	6.5582		1.8046	2.9214	2.3244	4.5644	4.2074
H12	2.0719	4.8980	6.1707	1.1090	2.5873	3.9927	1.8035	6.9427	6.5582	6.3050	1.8046		2.3244	2.9214	4.2074	4.5644
H13	2.0719	2.6864	3.9984	2.5587	1.1090	2.1524	3.5829	4.6736	4.5644	4.2074	2.9214	2.3244		1.7353	2.5401	3.0763
H14	2.0719	2.6864	3.9984	2.5587	1.1090	2.1524	3.5829	4.6736	4.2074	4.5644	2.3244	2.9214	1.7353		3.0763	2.5401
H15	2.6864	2.0719	2.5587	3.9984	2.1524	1.1090	4.6736	3.5829	2.9214	2.3244	4.5644	4.2074	2.5401	3.0763		1.7353
H16	2.6864	2.0719	2.5587	3.9984	2.1524	1.1090	4.6736	3.5829	2.3244	2.9214	4.2074	4.5644	3.0763	2.5401	1.7353

Calculated geometries for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	110.100	O1	C4	H11	110.100
O1	C4	H12	110.100	O1	C5	C6	113.200
O1	C5	H13	110.100	O1	C5	H14	110.100
O2	C3	H8	110.100	O2	C3	H9	110.100
O2	C3	H10	110.100	O2	C6	C5	113.200
O2	C6	H15	110.100	O2	C6	H16	110.100
C3	O2	C6	110.700	C4	O1	C5	110.700
C5	C6	H15	110.000	C5	C6	H16	110.000
C6	C5	H13	110.000	C6	C5	H14	110.000
H7	C4	H11	108.800	H7	C4	H12	108.800
H8	C3	H9	108.800	H8	C3	H10	108.800
H9	C3	H10	108.906	H11	C4	H12	108.906
H13	C5	H14	102.958	H15	C6	H16	102.958

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	10
C-C	1
C-O	4

Connectivity

Atom 1	Atom 2
O1	C4
O1	C5
O2	C3
O2	C6
C3	H8
C3	H9
C3	H10
C4	H7
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	H15
C6	H16

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A_g

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
9.300		9.900		webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

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	¹A_g	C_2h	True							C_2h	0	3

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_g	C_2h	True						C_2h	0	3

Calculated electric quadrupole moments for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-).

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Atom 1	Atom 2
O1	C4
O1	C5
O2	C3
O2	C6
C3	H8
C3	H9
C3	H10
C4	H7
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	H15
C6	H16

Atom 1	Atom 2
O1	C4
O1	C5
O2	C3
O2	C6
C3	H8
C3	H9
C3	H10
C4	H7
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	H15
C6	H16

Experimental data for C4H10O2 (Ethane, 1,2-dimethoxy-)

Experimental data for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)

Atom 1	Atom 2
O1	C4
O1	C5
O2	C3
O2	C6
C3	H8
C3	H9
C3	H10
C4	H7
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	H15
C6	H16