CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	11.11	1.00	kJ mol^-1	Gurvich
Hfg(0K)	20.40	1.00	kJ mol^-1	Gurvich
Entropy (298.15K)	304.45		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.74		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	79.16		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	A_g	1383		VEEL5
2	A_g	807		VEEL5
3	A_g	265		VEEL5
4	A_u	82		VEEL5
5	B_1u	1261		VEEL5
6	B_1u	755		VEEL5
7	B_2g	657		VEEL5
8	B_2u	1757		VEEL5
9	B_2u	265		VEEL5
10	B_3g	1718		VEEL5
11	B_3g	480		VEEL5
12	B_3u	425		1994sti/pap:2910				nu5 and nu8 switched from earlier work, such as 1983nou/che:1113

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNN	1.782		1	2			1972McC/Gun:4541
rNO	1.190		1	3			1972McC/Gun:4541
aONO	135.4		3	1	4		1972McC/Gun:4541
aNNO	112.3		1	2	5		1972McC/Gun:4541	derived from aONO

Atom	x (Å)	y (Å)
N1	0.0000	0.0000
N2	-1.7820	0.0000
O3	0.4516	1.1010
O4	0.4516	-1.1010
O5	-2.2336	1.1010
O6	-2.2336	-1.1010

	N1	N2	O3	O4	O5	O6
N1		1.7820	1.1900	1.1900	2.4902	2.4902
N2	1.7820		2.4902	2.4902	1.1900	1.1900
O3	1.1900	2.4902		2.2020	2.6851	3.4725
O4	1.1900	2.4902	2.2020		3.4725	2.6851
O5	2.4902	1.1900	2.6851	3.4725		2.2020
O6	2.4902	1.1900	3.4725	2.6851	2.2020

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O5	112.300	N1	N2	O6	112.300
N2	N1	O3	112.300	N2	N1	O4	112.300
O3	N1	O4	135.400	O5	N2	O6	135.400

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	D_2d	True				0.000	NSRDS-NBS10		D_2h	0	2

squib	reference	DOI
1972McC/Gun:4541	McClelland, B. W., Gunderson, G., Hedberg, K., Reinvestigation of the Structure of Dinitrogen Tetroxide, N2O4, by Gaseous Electron Diffraction, J. of Chem. Phys., 56 4541-4545.	10.1063/1.1677901
1994Dom/And:6993	Domenech, J.L.; Andrews, A.M.; Belov, S.P.; Fraser, G.T.; Lafferty, W.J. "Infrared diode-laser spectra of the (nu)9 and (nu)11 N-O stretching bands of N2O4." Journal of Chemical Physics. 100, 6993-6999 (1994)	10.1063/1.466900
1994sti/pap:2910	Andras Stirling, Imre Papai, Janos Mink "Density functional study of nitorgen oxides" J. Chem. Phys. 100(4), 2910, 1994	10.1063/1.466433
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
N-N	1
N=O	4

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Experimental data for N2O4 (Dinitrogen tetroxide)

Experimental data for N₂O₄ (Dinitrogen tetroxide)