CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-212.00	0.79	kJ mol^-1	TRC
Hfg(0K)	-206.40	0.79	kJ mol^-1	TRC
Entropy (298.15K)	272.44		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.67		kJ mol^-1	TRC
Heat Capacity (298.15K)	60.23		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	24.9		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	2843		Shim
2	A_g	1745		Shim
3	A_g	1338		Shim
4	A_g	1065		Shim
5	A_g	551		Shim
6	A_u	801		Shim
7	A_u	127		Shim
8	B_g	1048		Shim
9	B_u	2835		Shim
10	B_u	1732		Shim
11	B_u	1312		Shim
12	B_u	339		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.526		1	2			1998Kuc	rg values
rCO	1.212		1	5			1998Kuc
rCH	1.132		1	3				rg value
aCCO	121.2		1	2	6		1998Kuc
aHCC	112.2		1	2	4		1998Kuc

Atom	x (Å)	y (Å)
C1	0.0000	0.7630
C2	0.0000	-0.7630
H3	1.0481	1.1907
H4	-1.0481	-1.1907
O5	-1.0367	1.3908
O6	1.0367	-1.3908

	C1	C2	H3	H4	O5	O6
C1		1.5260	1.1320	2.2171	1.2120	2.3904
C2	1.5260		2.2171	1.1320	2.3904	1.2120
H3	1.1320	2.2171		3.1726	2.0944	2.5816
H4	2.2171	1.1320	3.1726		2.5816	2.0944
O5	1.2120	2.3904	2.0944	2.5816		3.4694
O6	2.3904	1.2120	2.5816	2.0944	3.4694

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.200	C1	C2	O6	121.200
C2	C1	H3	112.200	C2	C1	O5	121.200
H3	C1	O5	126.600	H4	C2	O6	126.600

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				0.000			C_2h	0	3
1	2	¹A₁	C_2v					3.400	1997Hub/Lee:221-236	μ₀ MW ±0.02 D	C_2v	1	2

Vibrational Quantum numbers	Dip y	Squib	Comment
0	3.400	1997Hub/Lee:221-236	MW ±0.02
v7 = 1	3.390	1997Hub/Lee:221-236	MW ±0.02
v7 = 2	3.360	1997Hub/Lee:221-236	MW ±0.04
v5 = 1	3.430	1997Hub/Lee:221-236	MW ±0.04

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1997Hub/Lee:221-236	H Hubner, A Leeser, A Burkert, DA Ramsay, W Huttner "Microwave Spectra, Dipole Momentsm and Torsional Potential Function of cis-Glyoxal and cis-Glyoxal-d1" J. Mol. Spect. 184, 221-236 (1997)	10.1006/jmsp.1997.7327
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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

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

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Experimental data for C2H2O2 (Ethanedial)

Experimental data for C₂H₂O₂ (Ethanedial)