CCCBDB listing of experimental data page 2

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Property	Value	units	Reference	Comment
Hfg(298.15K)	-238.60	kJ mol^-1	TRC
Hfg(0K)	-217.10	kJ mol^-1	TRC
Entropy (298.15K)	339.47	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	20.96	kJ mol^-1	TRC
Heat Capacity (298.15K)	101.68	J K^-1 mol^-1	webbook
Barrier to Internal Rotation	12.1	kJ mol^-1	1991Dur/Fen:1827	V1=652+-68, V2=70+-50, V3=356+-25 cm^-1

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'	2983		Shim
2	A'	2983		Shim
3	A'	2910		Shim
4	A'	2910		Shim
5	A'	2884		Shim
6	A'	1716		Shim
7	A'	1460		Shim
8	A'	1422		Shim
9	A'	1413		Shim
10	A'	1373		Shim
11	A'	1346		Shim
12	A'	1263		Shim
13	A'	1182		Shim
14	A'	1089		Shim
15	A'	997		Shim
16	A'	939		Shim
17	A'	760		Shim
18	A'	590		Shim
19	A'	413		Shim
20	A'	260		Shim
21	A"	2983		Shim
22	A"	2983		Shim
23	A"	2941		Shim
24	A"	1460		Shim
25	A"	1413		Shim
26	A"	1263		Shim
27	A"	1108		Shim
28	A"	952		Shim
29	A"	768		Shim
30	A"	460		Shim
31	A"	201		Shim
32	A"	106		Shim
33	A"	87		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.218		2	5			1991Dur/Fen:1827
rCC	1.512		2	3			1991Dur/Fen:1827	cental CC bond
rCC	1.507		1	2			1991Dur/Fen:1827
rCC	1.531		3	4			1991Dur/Fen:1827	ethyl CC
rCH	1.095		4	9			1991Dur/Fen:1827	on end of ethyl
rCH	1.093		4	10			1991Dur/Fen:1827	on end of ethyl
rCH	1.093		3	12			1991Dur/Fen:1827	methylene carbon
rCH	1.091		1	6			1991Dur/Fen:1827	on methyl
rCH	1.096		1	7			1991Dur/Fen:1827	on methyl
aCCO	122.9		3	2	5		1991Dur/Fen:1827	central carbons
aCCC	116.3		1	2	3		1991Dur/Fen:1827
aCCC	113.8		2	3	4		1991Dur/Fen:1827
aHCC	110.4		3	4	9		1991Dur/Fen:1827
aHCC	111		3	4	10		1991Dur/Fen:1827
aHCH	107.6		10	4	11		1991Dur/Fen:1827
aHCC	107.9		2	3	12		1991Dur/Fen:1827
aHCH	105.4		12	3	13		1991Dur/Fen:1827
aHCC	109.7		2	1	6		1991Dur/Fen:1827
aHCC	110.4		2	1	7		1991Dur/Fen:1827
dCCCH	180		2	3	4	9	1991Dur/Fen:1827
dCCCO	0		4	3	2	5	1991Dur/Fen:1827
dCCCO	180		1	2	3	5	1991Dur/Fen:1827
dHCCO	0		5	2	1	6	1991Dur/Fen:1827
aHCC	107.9		4	3	12			by symmetry
aHCC	108.4		9	4	10			by symmetry

Bond Type	Count
H-C	8
C-C	3
C=O	1

Atom 1	Atom 2
C1	C2
C1	H6
C1	H7
C1	H8
C2	C3
C2	O5
C3	C4
C3	H12
C3	H13
C4	H9
C4	H10
C4	H11

	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^'	C_s	False				2.779	1991Dur/Fen:1827		C_s	2	3
1	2	¹A	C₁	True							C₁	3	5

squib	reference	DOI
1991Dur/Fen:1827	JR Durig, FS Feng, A Wang, HV Phan "Conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignment of 2-butanone" Can. J. of Chem. 69(11) 1845-1856, 1991	10.1139/v91-268
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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 CH3COCH2CH3 (2-Butanone)

Experimental data for CH₃COCH₂CH₃ (2-Butanone)