CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-135.77	0.17	kJ mol^-1	2006Rus/Pin:6592
Hfg(0K)	-129.74	0.17	kJ mol^-1	2006Rus/Pin:6592
Entropy (298.15K)	234.52		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.16		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	42.40		J K^-1 mol^-1	Gurvich
Barrier to Internal Rotation	29.4		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	3599		Shim					OH s-str
2	A	1402		Shim					OH s-bend
3	A	877		Shim					OO stretch
4	A	371		Shim					OH torsion
5	B	3608		Shim					OH a-str
6	B	1266		1979HUB/HER					OH a-bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.950		1	3			1962Red/Ols:1311
rOO	1.475		1	2			1962Red/Ols:1311
aHOO	94.8		2	1	3		1962Red/Ols:1311
dHOOH	119.8		3	1	2	4	1962Red/Ols:1311

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.7375	-0.0528
O2	0.0000	-0.7375	-0.0528
H3	0.8190	0.8170	0.4220
H4	-0.8190	-0.8170	0.4220

	O1	O2	H3	H4
O1		1.4750	0.9500	1.8201
O2	1.4750		1.8201	0.9500
H3	0.9500	1.8201		2.3137
H4	1.8201	0.9500	2.3137

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹A	C₂	True	0.000	0.000	1.770	1.770	1965Hun/Lea:1931	from equilibrium dihedral angle of x=111.5 and dipole function μ= 3.1 cos(x/2) Debye, μ_e	C₂	1	3
1	2	¹A_g	C_2h	False	0.000	0.000	0.000	0.000		from symmetry	C_2h	0	3

squib	reference	DOI
1962Red/Ols:1311	Redington, R. L., Olson, W. B., Cross, P. C., Studies of Hydrogen Peroxide: The Infrared Spectrum and the Internal Rotation Problem, J. of Chem. Phys., Vol. 36 #5 pg. 1311-1326	10.1063/1.1732733
1965Hun/Lea:1931	RH Hunt, RA Leacock, CW Peters, KT Hecht "Internal Rotation in Hydrogen Peroxide: The Far Infrared Spectrum and the Determination of the Hindering Potential" J. Chem. Phys. 42, 1931, 1965	10.1063/1.1696228
1979HUB/HER	Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979	10.1007/978-1-4757-0961-2
2006Rus/Pin:6592	B Ruscic, RE Pinzon, ML Morton, NK Srinivasan, M-C Su, JW Sutherland, JV Michael "Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2" J. Phys. Chem. A 2006, 110, 6592-6601	10.1021/jp056311j
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-O	2
O-O	1

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Experimental data for H2O2 (Hydrogen peroxide)

Experimental data for H₂O₂ (Hydrogen peroxide)