CCCBDB listing of experimental data page 2

Other names
1,1'-Oxybisethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Anesthetic ether; Diaethylaether; Diethyl ether; Diethyl oxide; Dwuetylowy eter; Etere etilico; Ethane, 1,1'-oxybis-; Ether ethylique; Ether, ethyl; Ethoxyethane; Ethyl ether; Ethyl ether, tech.; Ethyl oxide; Oxyde d'ethyle; Pronarcol; Solvent ether; ether;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	RTZKZFJDLAIYFH-UHFFFAOYSA-N	CCOCC	Ethoxyethane

State	Conformation
¹A₁	C2V

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

Property	Value	units	Reference
Hfg(298.15K)	-250.80	kJ mol^-1	TRC
Hfg(0K)	-223.40	kJ mol^-1	TRC
Entropy (298.15K)	342.67	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	23.46	kJ mol^-1	TRC
Heat Capacity (298.15K)	119.46	J K^-1 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
1	A₁	2953		1968Wie/Lai:1055				from fit
2	A₁	2872
3	A₁	2862
4	A₁	1492
5	A₁	1454
6	A₁	1419
7	A₁	1371
8	A₁	1144
9	A₁	1078
10	A₁	848
11	A₁	443
12	A₁	240
13	A₂	2980
14	A₂	2935
15	A₂	1453
16	A₂	1276
17	A₂	1135
18	A₂	794
19	A₂	230
20	A₂	137
21	B₁	2981						B1 and B2 switched
22	B₁	2936
23	B₁	1453
24	B₁	1278
25	B₁	1170
26	B₁	823
27	B₁	245
28	B₁	126
29	B₂	2953						B1 and B2 switched
30	B₂	2872
31	B₂	2860
32	B₂	1481
33	B₂	1454
34	B₂	1381
35	B₂	1354
36	B₂	1130
37	B₂	1047
38	B₂	923
39	B₂	441

vibrational zero-point energy: 29012.0 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₄H₁₀O (Ethoxy ethane).

Rotational Constants (cm^-1)

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

A	B	C	reference	comment

Calculated rotational constants for C₄H₁₀O (Ethoxy ethane).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Ethoxy ethane

Point Group C_2v

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
rCC	1.517		2	4			1998Kuc	rs
rCO	1.411		1	2			1998Kuc	rs
rCH	1.092		4	10			1998Kuc	rs, end carbon
rCH	1.090		4	12			1998Kuc	rs, end carbon, out of plane
rCH	1.100		2	6			1998Kuc	rs, interior carbon
aCCO	108.4		1	2	4		1998Kuc
aCOC	112.1		2	1	3		1998Kuc
aHCC	110.2		2	4	10		1998Kuc	interior C - end C - in plane H
aHCC	110.2		2	4	12		1998Kuc	interior C - end C - out plane H
aHCH	108.9		10	4	12		1998Kuc	out H - end C - in H
aHCH	108.2		12	4	13		1998Kuc	out H - end C - out H
aHCC	110.4		4	2	6		1998Kuc	end C - interior C - H
aHCO	110		1	2	6		1998Kuc
aHCH	107.6		6	2	7		1998Kuc	interior C
dCCOC	180		3	1	2	4	1998Kuc	from symmetry
dHCOX	120.8		255	1	2	6		from symmetry, X is on C2V axis
dHCCH	120.21		10	4	2	12		from symmetry, end CH3, ip H to op Hs

Cartesians

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.2696
C2	0.0000	1.1705	-0.5184
C3	0.0000	-1.1705	-0.5184
C4	0.0000	2.3716	0.4082
C5	0.0000	-2.3716	0.4082
H6	-0.8879	1.1870	-1.1676
H7	0.8879	1.1870	-1.1676
H8	0.8879	-1.1870	-1.1676
H9	-0.8879	-1.1870	-1.1676
H10	0.0000	3.2961	-0.1729
H11	0.0000	-3.2961	-0.1729
H12	0.8840	2.3552	1.0456
H13	-0.8840	2.3552	1.0456
H14	-0.8840	-2.3552	1.0456
H15	0.8840	-2.3552	1.0456

Atom - Atom Distances bond lengths

Distances in Å

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4110	1.4110	2.3756	2.3756	2.0646	2.0646	2.0646	2.0646	3.3257	3.3257	2.6326	2.6326	2.6326	2.6326
C2	1.4110		2.3409	1.5170	3.6612	1.1000	1.1000	2.6014	2.6014	2.1535	4.4799	2.1520	2.1520	3.9570	3.9570
C3	1.4110	2.3409		3.6612	1.5170	2.6014	2.6014	1.1000	1.1000	4.4799	2.1535	3.9570	3.9570	2.1520	2.1520
C4	2.3756	1.5170	3.6612		4.7431	2.1621	2.1621	3.9918	3.9918	1.0920	5.6974	1.0900	1.0900	4.8507	4.8507
C5	2.3756	3.6612	1.5170	4.7431		3.9918	3.9918	2.1621	2.1621	5.6974	1.0920	4.8507	4.8507	1.0900	1.0900
H6	2.0646	1.1000	2.6014	2.1621	3.9918		1.7758	2.9646	2.3740	2.4952	4.6772	3.0664	2.5026	4.1767	4.5370
H7	2.0646	1.1000	2.6014	2.1621	3.9918	1.7758		2.3740	2.9646	2.4952	4.6772	2.5026	3.0664	4.5370	4.1767
H8	2.0646	2.6014	1.1000	3.9918	2.1621	2.9646	2.3740		1.7758	4.6772	2.4952	4.1767	4.5370	3.0664	2.5026
H9	2.0646	2.6014	1.1000	3.9918	2.1621	2.3740	2.9646	1.7758		4.6772	2.4952	4.5370	4.1767	2.5026	3.0664
H10	3.3257	2.1535	4.4799	1.0920	5.6974	2.4952	2.4952	4.6772	4.6772		6.5922	1.7753	1.7753	5.8483	5.8483
H11	3.3257	4.4799	2.1535	5.6974	1.0920	4.6772	4.6772	2.4952	2.4952	6.5922		5.8483	5.8483	1.7753	1.7753
H12	2.6326	2.1520	3.9570	1.0900	4.8507	3.0664	2.5026	4.1767	4.5370	1.7753	5.8483		1.7681	5.0312	4.7103
H13	2.6326	2.1520	3.9570	1.0900	4.8507	2.5026	3.0664	4.5370	4.1767	1.7753	5.8483	1.7681		4.7103	5.0312
H14	2.6326	3.9570	2.1520	4.8507	1.0900	4.1767	4.5370	3.0664	2.5026	5.8483	1.7753	5.0312	4.7103		1.7681
H15	2.6326	3.9570	2.1520	4.8507	1.0900	4.5370	4.1767	2.5026	3.0664	5.8483	1.7753	4.7103	5.0312	1.7681

Calculated geometries for C₄H₁₀O (Ethoxy ethane).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.400	O1	C2	H6	110.000
O1	C2	H7	110.000	O1	C3	C5	108.400
O1	C3	H8	110.000	O1	C3	H9	110.000
C2	O1	C3	112.100	C2	C4	H10	110.200
C2	C4	H12	110.200	C2	C4	H13	110.200
C3	C5	H11	110.200	C3	C5	H14	110.200
C3	C5	H15	110.200	C4	C2	H6	110.400
C4	C2	H7	110.400	C5	C3	H8	110.400
C5	C3	H9	110.400	H6	C2	H7	107.642
H8	C3	H9	107.642	H10	C4	H12	108.900
H10	C4	H13	108.900	H11	C5	H14	108.900
H11	C5	H15	108.900	H12	C4	H13	108.398
H14	C5	H15	108.398

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	2
C-O	2

Connectivity

Atom 1	Atom 2
O1	C2
O1	C3
C2	C4
C2	H6
C2	H7
C3	C5
C3	H8
C3	H9
C4	H10
C4	H12
C4	H13
C5	H11
C5	H14
C5	H15

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
9.510	0.030	9.610		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	¹A₁	C_2v	True				1.150	NSRDS-NBS10	DT	C_2v	1	2

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 C₄H₁₀O (Ethoxy ethane).
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	¹A₁	C_2v	True						C_2v	1	2

Calculated electric quadrupole moments for C₄H₁₀O (Ethoxy ethane).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
8.730		1998Gus/Rui:163

Calculated electric dipole polarizability for C₄H₁₀O (Ethoxy ethane).

References
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squib	reference	DOI
1968Wie/Lai:1055	H Wieser, WG Laidlaw, PJ Krueger, H Fuhrer "Vibrational spectra and a valence force field for conformers of diethyl ether and deuterated analogues" Spectrochimica Acta A 24, 1055-1089, 1968	10.1016/0584-8539(68)80128-X
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
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

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Atom 1	Atom 2
O1	C2
O1	C3
C2	C4
C2	H6
C2	H7
C3	C5
C3	H8
C3	H9
C4	H10
C4	H12
C4	H13
C5	H11
C5	H14
C5	H15

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Atom 1	Atom 2
O1	C2
O1	C3
C2	C4
C2	H6
C2	H7
C3	C5
C3	H8
C3	H9
C4	H10
C4	H12
C4	H13
C5	H11
C5	H14
C5	H15

Experimental data for C4H10O (Ethoxy ethane)

Experimental data for C₄H₁₀O (Ethoxy ethane)

Atom 1	Atom 2
O1	C2
O1	C3
C2	C4
C2	H6
C2	H7
C3	C5
C3	H8
C3	H9
C4	H10
C4	H12
C4	H13
C5	H11
C5	H14
C5	H15