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	hartrees
Energy at 0K	-56.578955
Energy at 298.15K	-56.581614
HF Energy	-56.578955
Nuclear repulsion energy	11.913271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3453	3328	0.89	127.25	0.06	0.11
2	A₁	1046	1008	187.93	2.74	0.00	0.00
3	E	3581	3451	0.18	52.46	0.75	0.86
3	E	3581	3451	0.18	52.46	0.75	0.86
4	E	1684	1623	19.93	8.47	0.75	0.86
4	E	1684	1623	19.92	8.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.113
H2	0.000	0.943	-0.263
H3	0.817	-0.472	-0.263
H4	-0.817	-0.472	-0.263

	N1	H2	H3	H4
N1		1.0156	1.0156	1.0156
H2	1.0156		1.6340	1.6340
H3	1.0156	1.6340		1.6340
H4	1.0156	1.6340	1.6340

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	H3	107.108		H2	N1	H4	107.108
H3	N1	H4	107.108

All results from a given calculation for NH₃ (Ammonia)

using model chemistry: TPSSh/TZVP

States and conformations

	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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Number	Element	Mulliken
1	N	-0.602
2	H	0.201
3	H	0.201
4	H	0.201

	x	y	z	Total
	0.000	0.000	-1.770	1.770
CHELPG
AIM
ESP

<r²>	7.480
(<r²>)^1/2	2.735

All results from a given calculation for NH3 (Ammonia)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for NH₃ (Ammonia)