CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-52.63	0.63	kJ mol^-1	JANAF
Hfg(0K)	-40.12	0.63	kJ mol^-1	JANAF
Entropy (298.15K)	243.01		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	10.86		kJ mol^-1	JANAF
Heat Capacity (298.15K)	47.85		J K^-1 mol^-1	webbook

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	3006		Shim
2	A₁	1467		1988Cou/Job:213
3	A₁	1267		1988Cou/Job:213
4	A₁	1146		1988Cou/Job:213
5	A₁	857		1988Cou/Job:213
6	A₂	3063		Shim
7	A₂	1050		1988Cou/Job:213
8	A₂	1020		1988Cou/Job:213
9	B₁	3065		Shim
10	B₁	1146		1988Cou/Job:213
11	B₁	797		1988Cou/Job:213
12	B₂	3006		Shim
13	B₂	1459		1988Cou/Job:213
14	B₂	1159		1988Cou/Job:213
15	B₂	824		1988Cou/Job:213

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.459		2	3			1995Kuchitsu(II/23)
rCO	1.425		1	2			1995Kuchitsu(II/23)
rCH	1.084		2	4			1995Kuchitsu(II/23)
aCOC	61.594		2	1	3		1995Kuchitsu(II/23)	from symmetry
aHCH	116.75		4	2	5		1995Kuchitsu(II/23)
aHCC	119.078		3	2	4		1995Kuchitsu(II/23)	from symmetry
aHCO	114.704		1	3	6		1995Kuchitsu(II/23)	from symmetry
dHCCO	103.017		1	3	2	4	1995Kuchitsu(II/23)	from symmetry
aCCO	59.2		1	3	2		1995Kuchitsu(II/23)	from symmetry

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.8517
C2	0.0000	0.7297	-0.3725
C3	0.0000	-0.7297	-0.3725
H4	-0.9230	1.2565	-0.5859
H5	0.9230	1.2565	-0.5859
H6	0.9230	-1.2565	-0.5859
H7	-0.9230	-1.2565	-0.5859

	O1	C2	C3	H4	H5	H6	H7
O1		1.4252	1.4252	2.1207	2.1207	2.1207	2.1207
C2	1.4252		1.4594	1.0840	1.0840	2.2006	2.2006
C3	1.4252	1.4594		2.2006	2.2006	1.0840	1.0840
H4	2.1207	1.0840	2.2006		1.8460	3.1182	2.5131
H5	2.1207	1.0840	2.2006	1.8460		2.5131	3.1182
H6	2.1207	2.2006	1.0840	3.1182	2.5131		1.8460
H7	2.1207	2.2006	1.0840	2.5131	3.1182	1.8460

	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	C3	59.203	O1	C2	H4	114.704
O1	C2	H5	114.704	O1	C3	C2	59.203
O1	C3	H6	114.704	O1	C3	H7	114.704
C2	O1	C3	61.594	C2	C3	H6	119.078
C2	C3	H7	119.078	C3	C2	H4	119.078
C3	C2	H5	119.078	H4	C2	H5	116.750
H6	C3	H7	116.750

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				1.890	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
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
1988Cou/Job:213	C Coulombeau, H Jobic "Neutron Inelastic Spectroscopy of Ethylene Oxide and Partial Reassignment of the Vibrational Frequencies" J. Molecular Structure 176 (1988) 213-222	10.1016/0022-2860(88)80242-4
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
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
1998Hun/Lia:413	EPL Hunter, SG Lias "Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update" J. Phys. Chem. Ref. Data Vol. 27, No. 3, pp. 413-656 (1998)	10.1063/1.556018
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
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
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
C-C	1
C-O	2
H-C	4

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Experimental data for C2H4O (Ethylene oxide)

Experimental data for C₂H₄O (Ethylene oxide)