CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-326.77	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-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_g	3018		1974sve/kov
2	A_g	2930		1974sve/kov
3	A_g	1719		1974sve/kov
4	A_g	1424		1974sve/kov
5	A_g	1366		1974sve/kov
6	A_g	1274		1974sve/kov
7	A_g	1004		1974sve/kov
8	A_g	685		1974sve/kov
9	A_g	614		1974sve/kov
10	A_g	369		1974sve/kov
11	A_u	2990		1974sve/kov
12	A_u	1421		1974sve/kov
13	A_u	1111		1974sve/kov
14	A_u	339		1974sve/kov
16	A_u	48		1974sve/kov
17	B_g	2978		1974sve/kov
18	B_g	1424		1974sve/kov
19	B_g	1109		1974sve/kov
20	B_g	538		1974sve/kov
21	B_g	240		1974sve/kov
22	B_u	3011		1974sve/kov
23	B_u	2926		1974sve/kov
24	B_u	1718		1974sve/kov
25	B_u	1421		1974sve/kov
26	B_u	1353		1974sve/kov
27	B_u	1111		1974sve/kov
28	B_u	927		1974sve/kov
29	B_u	534		1974sve/kov
30	B_u	250		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.214	0.002	1	5			1976Hellwege(II/7)
rCC	1.507	0.010	1	2			1976Hellwege(II/7)
rCH	1.114	0.007	3	7			1976Hellwege(II/7)
aCCO	120.3	0.7	1	2	6		1976Hellwege(II/7)
aCCC	116.3	0.3	1	2	4		1976Hellwege(II/7)
aHCC	108.1	1.6	1	3	7		1976Hellwege(II/7)
rCC	1.527	0.006	1	3			1976Hellwege(II/7)

Bond Type	Count
H-C	6
C-C	3
C=O	2

Atom 1	Atom 2
C1	C2
C1	C3
C1	O5
C2	C4
C2	O6
C3	H7
C3	H9
C3	H10
C4	H8
C4	H11
C4	H12

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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_g	C_2h	True							C_2h	0	3
1	2	¹A	C₂	False							C₂	1	3
1	3	¹A_g	C_i	False							C_i	0	5

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
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.
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C4H6O2 (2,3-Butanedione)

Experimental data for C₄H₆O₂ (2,3-Butanedione)