CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-133.91	0.60	kJ mol^-1	Gurvich
Hfg(0K)	-124.20	0.60	kJ mol^-1	Gurvich
Entropy (298.15K)	266.88		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.88		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	54.10		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'	3550		Shim					OH stretch
2	A'	1708		Shim					NO₂ a-stretch
3	A'	1331		Shim					OH bend, NO stretch
4	A'	1325		Shim					OH bend, NO stretch
5	A'	879		Shim					NO stretch
6	A'	647		Shim					NO stretch
7	A'	579		Shim					NO₂ rock
8	A"	762		Shim					NO₂ wag
9	A"	456		1979HUB/HER					OH torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.964		2	5			1965Cox/Riv:3106
rNO	1.406		1	2			1965Cox/Riv:3106	in NOH
rNO	1.211		1	3			1965Cox/Riv:3106
rNO	1.199		1	4			1965Cox/Riv:3106
aHON	102.15		1	2	5		1965Cox/Riv:3106
aONO	115.0883		2	1	3		1965Cox/Riv:3106
aONO	130.267		3	1	4		1965Cox/Riv:3106
aONO	113.85		2	1	4		1965Cox/Riv:3106

Atom	x (Å)	y (Å)
N1	0.0000	0.1551
O2	-0.2674	-1.2253
O3	1.1744	0.4504
O4	-0.9844	0.8396
H5	0.6192	-1.6037

	N1	O2	O3	O4	H5
N1		1.4060	1.2110	1.1990	1.8646
O2	1.4060		2.2107	2.1858	0.9640
O3	1.2110	2.2107		2.1936	2.1279
O4	1.1990	2.1858	2.1936		2.9225
H5	1.8646	0.9640	2.1279	2.9225

	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
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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^'	C_s	True				2.170	NSRDS-NBS10	MW	C_s	2	3

squib	reference	DOI
1960Mil/Mor:1523	Millen, D.J.; Morton, J.R. "The Microwave Spectrum of Nitric Acid." J. Chem. Soc. 1960, 1523-1528 (1960)	10.1039/jr9600001523
1965Cox/Riv:3106	Cox, A. Peter, Riveros, Jose M., Microwave Spectrum and Structure of Nitric Acid, J. of Chem. Phys., Vol. 42, #9 pgs. 3106-3112	10.1063/1.1696387
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
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	O2	H5	102.150		O2	N1	O3	115.083
O2	N1	O4	113.850		O3	N1	O4	131.067

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

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Experimental data for HNO3 (Nitric acid)

Experimental data for HNO₃ (Nitric acid)