CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	33.97	0.08	kJ mol^-1	2006Rus/Pin:6592
Hfg(0K)	36.78	0.08	kJ mol^-1	2006Rus/Pin:6592
Entropy (298.15K)	240.17		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.19		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	37.18		J K^-1 mol^-1	Gurvich

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	1318	1358	Shim					NO₂ s-stretch
2	A₁	750	757	Shim					bend
3	B₂	1618	1666	1974sve/kov					NO₂ a-stretch

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNO	1.193		1	2			1966Herzberg
aONO	134.1		2	1	3		1966Herzberg

Atom	y (Å)	z (Å)
N1	0.0000	0.0000
O2	1.0989	0.4653
O3	-1.0989	0.4653

	N1	O2	O3
N1		1.1934	1.1934
O2	1.1934		2.1979
O3	1.1934	2.1979

	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	²A₁	C_2v	True				0.316	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
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
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for NO2+ (Nitrogen dioxide cation)

Experimental data for NO₂⁺ (Nitrogen dioxide cation)