CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-217.10	kJ mol^-1	TRC
Hfg(0K)	-200.50	kJ mol^-1	TRC
Entropy (298.15K)	295.46	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.24	kJ mol^-1	TRC
Heat Capacity (298.15K)	75.02	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	3019		Shim					CH₃ d-stretch
2	A₁	2937		Shim					CH₃ s-stretch
3	A₁	1731		Shim					CO stretch
4	A₁	1435		Shim					CH₃ d-deform
5	A₁	1364		Shim					CH₃ s-deform
6	A₁	1066		Shim					CH₃ rock
7	A₁	777		Shim					CC stretch
8	A₁	385		Shim					CCC bend
9	A₂	2963		Shim					CH₃ d-stretch
10	A₂	1426		Shim					CH₃ d-deform
11	A₂	877		Shim					CH₃ rock
12	A₂	77		1993Sme/Sen:2754					torsion
13	B₁	2972		Shim					CH₃ d-stretch
14	B₁	1454		Shim					CH₃ d-deform
15	B₁	1091		Shim					CH₃ rock
16	B₁	484		Shim					CO op-bend
17	B₁	125		1993Sme/Sen:2754					torsion
18	B₂	3019		Shim					CH₃ d-stretch
19	B₂	2937		Shim					CH₃ d-deform
20	B₂	1410		Shim					CH₃ d-stretch
21	B₂	1364		Shim					CH₃ s-deform
22	B₂	1216		Shim					CC stretch
23	B₂	891		Shim					CH₃ rock
24	B₂	530		Shim					CO ip-bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.214		1	2			1998Kuc
rCC	1.520		1	3			1998Kuc
rCH	1.103		3	5			1998Kuc
aCCC	116		3	1	4		1998Kuc
aHCC	110.5	0.5	1	3	5		1998Kuc
aCCO	122	0.3	2	1	3		1998Kuc
aHCH	108.4	0.5	5	3	7		1998Kuc

Bond Type	Count
C=O	1
C-C	2
H-C	6

Atom 1	Atom 2
C1	O2
C1	C3
C1	C4
C3	H5
C3	H7
C3	H8
C4	H6
C4	H9
C4	H10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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				2.880	NSRDS-NBS10	MW	C_2v	1	2
1	2	¹A	C₂	False							C₂	1	3
2	1	³A^"	C_s	False							C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1993Sme/Sen:2754	YG Smeyers ML Senent, V Botella, DC Moule, "An ab initio structural and spectroscopic study of acetone - An analysis of the far infrared torsional spectra of acetone-h6 and -d6" J. Chem. Phys. 98(4), 2754, 1993	10.1063/1.464157
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
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 CH3COCH3 (Acetone)

Experimental data for CH₃COCH₃ (Acetone)