CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-47.70	1.60	kJ mol^-1	2005Rus/Bog:573
Hfg(0K)	-44.51	1.60	kJ mol^-1	2005Rus/Bog:573
Entropy (298.15K)	241.88		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.80		kJ mol^-1	2005Rus/Bog:573
Heat Capacity (298.15K)	51.75		J K^-1 mol^-1	TRC

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	3070		1966Herzberg					CH₂ s-stretch
2	A₁	2152		1966Herzberg					C=O str
3	A₁	1388		1966Herzberg					CH₂ scissors
4	A₁	1118		1966Herzberg					C=C str
5	B₁	588		1966Herzberg					CCO out-of-plane bend
6	B₁	528		1966Herzberg					CH₂ wag
7	B₂	3166		1966Herzberg					CH₂ a-stretch
8	B₂	977		1966Herzberg					CH₂ rock
9	B₂	433		1966Herzberg					CCO in-plane bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.162		2	3			1998Kuc	rs structure
rCC	1.314		1	2			1998Kuc
rCH	1.083		1	4			1998Kuc	rs structure
aHCH	122.56		4	1	5		1998Kuc
aHCC	118.72		2	1	4		1998Kuc	by symmetry

Atom	y (Å)	z (Å)
C1	0.0000	0.0000
C2	0.0000	1.3150
O3	0.0000	2.4750
H4	0.9451	-0.5206
H5	-0.9451	-0.5206

	C1	C2	O3	H4	H5
C1		1.3150	2.4750	1.0790	1.0790
C2	1.3150		1.1600	2.0646	2.0646
O3	2.4750	1.1600		3.1412	3.1412
H4	1.0790	2.0646	3.1412		1.8902
H5	1.0790	2.0646	3.1412	1.8902

	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
C1	C2	O3	180.000		C2	C1	H4	118.850
C2	C1	H5	118.850		H4	C1	H5	122.300

Bond Type	Count
C=O	1
C=C	1
H-C	2

Experimental data for CH2CO (Ketene)

Experimental data for CH₂CO (Ketene)