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 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
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
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 Volume 1, NSRDS NBS-39	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

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁
46136	1	1966Herzberg

Dipole (Debye)				Reference	comment
x	y	z	total	Reference	comment
			1.470	NSRDS-NBS10

Quadrupole (D Å)			Reference	comment
xx	yy	zz	Reference	comment
1.160	1.160	-2.320	1974Hel/Hel(II/6)

Experimental data for NH3 (Ammonia)

Experimental data for NH₃ (Ammonia)