CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-93.72	0.63	kJ mol^-1	TRC
Hfg(0K)	-75.20	0.63	kJ mol^-1	TRC
Entropy (298.15K)	281.15		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.37		kJ mol^-1	TRC
Heat Capacity (298.15K)	72.55		J K^-1 mol^-1	webbook
Barrier to Internal Rotation	10.7		kJ mol^-1	1957Swa/Her:100

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	A	3051		2014Bar/Bic:034107					CH₂ a-stretch
2	A	3001							CH stretch
3	A	2995							CH₃ a-str
4	A	2974							CH₃ a-str
5	A								CH₂ s-stretch
6	A	2942							CH₃ s-stretch
7	A	1514							CH₂ sciss
8	A	1459							CH₃ a-deform
9	A	1447							CH₃ a-deform
10	A	1411
11	A	1371							CH₃ umbrella
12	A	1271							ring breathing
13	A	1170							CH₂ rock
14	A	1147							CH bend
15	A	1133							CH₂ wag
16	A	1108							CH₂ twist
17	A	1027							CH₂ rock
18	A	954							ring deform
19	A	894							CH₂ rock
20	A	834							ring str
21	A	756							CO a-sym str
22	A	409							CH₃ bend
23	A	375							CH₃ bend
24	A	200							CH₃ torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.471		6	8			1976Hellwege(II/7)	!assumed, opp O
rCO	1.436		1	6			1976Hellwege(II/7)	!assumed
rCH	1.082		6	7			1976Hellwege(II/7)	!assumed, C in ring
rCC	1.513		2	6			1976Hellwege(II/7)	out of ring
rCH	1.090		2	3			1976Hellwege(II/7)	!assumed, C out of ring
aHCH	116.25		9	8	10		1976Hellwege(II/7)	!assumed, C in ring
aCCC	120.95		2	6	8		1976Hellwege(II/7)	!assumed
aHCH	109.5		3	2	4		1976Hellwege(II/7)	!assumed, C out of ring

Bond Type	Count
H-C	6
C-C	2
C-O	2

Atom 1	Atom 2
O1	C6
O1	C8
C2	H3
C2	H4
C2	H5
C2	C6
C6	H7
C6	C8
C8	H9
C8	H10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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	C₁	True				2.010	NSRDS-NBS10	MW	C₁	3	5

squib	reference	DOI
1957Swa/Her:100	JD Swalen, DR Herschbach, "Internal barrier of propylene oxide from the microwave spectrum. I" J. Chem. Phys. 27(1), 100, 1957	10.1063/1.1743645
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
2014Bar/Bic:034107	V Barone, M Biczysko, J Bliono, C Puzzarini "Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane" J. Chem. Phys. 141, 034107 (2014)	10.1063/1.4887357
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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Experimental data for C3H6O (Propylene oxide)

Experimental data for C₃H₆O (Propylene oxide)