CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	16.00	4.20	kJ mol^-1	1976Rod/Cha:2027
Hfg(0K)		4.20	kJ mol^-1	1976Rod/Cha:2027
Entropy (298.15K)	263.10		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	12.58		kJ mol^-1	TRC
Heat Capacity (298.15K)	64.30		J K^-1 mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.191		1	2			1976Hellwege(II/7)
rCC	1.475		1	3			1976Hellwege(II/7)
rCC	1.575		3	4			1976Hellwege(II/7)	opposite =C
rCH	1.086		3	5			1976Hellwege(II/7)
aCCC	57.7		1	3	4		1976Hellwege(II/7)
aHCH	114.1		5	3	6		1976Hellwege(II/7)
aCCC	64.6		3	1	4		1976Hellwege(II/7)	middle C has =O
aCCO	147.7		2	1	3		1976Hellwege(II/7)	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.3856
O2	0.0000	0.0000	1.5762
C3	0.0000	0.7876	-0.8610
C4	0.0000	-0.7876	-0.8610
H5	0.9114	1.3027	-1.1479
H6	-0.9114	1.3027	-1.1479
H7	-0.9114	-1.3027	-1.1479
H8	0.9114	-1.3027	-1.1479

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.1906	1.4746	1.4746	2.2089	2.2089	2.2089	2.2089
O2	1.1906		2.5613	2.5613	3.1541	3.1541	3.1541	3.1541
C3	1.4746	2.5613		1.5752	1.0855	1.0855	2.2983	2.2983
C4	1.4746	2.5613	1.5752		2.2983	2.2983	1.0855	1.0855
H5	2.2089	3.1541	1.0855	2.2983		1.8228	3.1797	2.6054
H6	2.2089	3.1541	1.0855	2.2983	1.8228		2.6054	3.1797
H7	2.2089	3.1541	2.2983	1.0855	3.1797	2.6054		1.8228
H8	2.2089	3.1541	2.2983	1.0855	2.6054	3.1797	1.8228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.715	C1	C3	H5	118.483
C1	C3	H6	118.483	C1	C4	C3	57.715
C1	C4	H7	118.483	C1	C4	H8	118.483
O2	C1	C3	147.715	O2	C1	C4	147.715
C3	C1	C4	64.569	C3	C4	H7	118.329
C3	C4	H8	118.329	C4	C3	H5	118.329
C4	C3	H6	118.329	H5	C3	H6	114.200
H7	C4	H8	114.200

	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	¹A₁	C_2v	True				2.670	1968Poc/Bal:1072	± 0.10	C_2v	1	2

squib	reference	DOI
1968Poc/Bal:1072	JM Pochan, JE Baldwin, WH Flygare "Microwave Spectrum, Structure, and Dipole Moment in Cyclopropanone" JACS 90:4 1072, 1968	10.1021/ja01006a049
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.
1976Rod/Cha:2027	Rodriguez, H.J.; Chang, J.-C.; Thomas, T.F., "Thermal, photochemical, and photophysical processes in cyclopropanone vapor", J. Am. Chem. Soc.,1976, 98, 2027-2034	10.1021/ja00424a001
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
H-C	4
C-C	3
C=O	1

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Experimental data for C3H4O (Cyclopropanone)

Experimental data for C₃H₄O (Cyclopropanone)