CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-45.94	0.35	kJ mol^-1	CODATA
Hfg(0K)	-38.95	0.35	kJ mol^-1	CODATA
Entropy (298.15K)	192.77	0.05	J K^-1 mol^-1	CODATA
Integrated Heat Capacity (0 to 298.15K)	10.04	0.01	kJ mol^-1	CODATA
Heat Capacity (298.15K)	35.63		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	3337		Shim	7.1	0.8	1983Koo/Vis:203		sym stretch
2	A₁	950		Shim	138.0	6.0	1983Koo/Vis:203		sym. deform.
3	E	3444		Shim	4.3	0.7	1983Koo/Vis:203		deg. stretch
4	E	1627		Shim	28.2	0.5	1983Koo/Vis:203		deg. deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNH	1.012		1	2			1966Herzberg
aHNH	106.67		2	1	3		1966Herzberg
aXNH	112.15		255	1	2		1966Herzberg	from symmetry. X is on symmetry axis.

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	0.0000	0.0000
H2	0.0000	-0.9377	-0.3816
H3	0.8121	0.4689	-0.3816
H4	-0.8121	0.4689	-0.3816

	N1	H2	H3	H4
N1		1.0124	1.0124	1.0124
H2	1.0124		1.6242	1.6242
H3	1.0124	1.6242		1.6242
H4	1.0124	1.6242	1.6242

	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	¹A₁	C_3v	True				1.476	1970Shi:3572-3576	± 0.0029 D Laser resonance μ₀	C_3v	1	1

Vibrational Quantum numbers	Dip x	Dip y	Dip z	Dip total	Squib	Comment
0000				1.475	1970Shi:3572-3576	± 0.006
0100				1.250	1970Shi:3572-3576	± 0.01

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1970Shi:3572-3576	F Shimizu "Stark Spectroscopy of NH3 ν2 Band by 10-μ CO2 and N2O Lasers" J. Chem. Phys. 52, 3572 (1970)	10.1063/1.1673524
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1983Koo/Vis:203	Th Koops, T Visser, WMA Smit "Measurement and Interpretation of the Absolute Infrared Intensities of NH3 and ND3" Journal of Molecular Structure 96 (1983) 203-218	10.1016/0022-2860(83)90049-2
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
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989	10.1002/bbpc.19900940121
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	H3	106.670		H2	N1	H4	106.670
H3	N1	H4	106.670

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Experimental data for NH3+ (ammonia cation)

Experimental data for NH₃⁺ (ammonia cation)