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	hartrees
Energy at 0K	-517.099900
Energy at 298.15K
HF Energy	-517.099900
Nuclear repulsion energy	50.344038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3371	3.45
2	A₁	1796	1777	2823.84
3	A₁	1104	1092	35.01
4	A₁	255	252	62.17
5	E	3540	3504	21.10
5	E	3540	3504	21.10
6	E	1618	1601	21.26
6	E	1618	1601	21.26
7	E	962	952	45.21
7	E	962	952	45.21
8	E	265	262	12.65
8	E	265	262	12.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.819
Cl2	0.000	0.000	1.150
H3	0.000	0.953	-2.190
H4	0.826	-0.477	-2.190
H5	-0.826	-0.477	-2.190
H6	0.000	0.000	-0.243

	N1	Cl2	H3	H4	H5	H6
N1		2.9693	1.0229	1.0229	1.0229	1.5766
Cl2	2.9693		3.4732	3.4732	3.4732	1.3927
H3	1.0229	3.4732		1.6515	1.6515	2.1680
H4	1.0229	3.4732	1.6515		1.6515	2.1680
H5	1.0229	3.4732	1.6515	1.6515		2.1680
H6	1.5766	1.3927	2.1680	2.1680	2.1680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.655
H3	N1	H5	107.655	H3	N1	H6	111.232
H4	N1	H5	107.655	H4	N1	H6	111.232
H5	N1	H6	111.232

All results from a given calculation for NH₄Cl (Ammonium chloride)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.690
2	Cl	-0.480
3	H	0.279
4	H	0.279
5	H	0.279
6	H	0.333

	x	y	z	Total
	0.000	0.000	-5.771	5.771
CHELPG
AIM
ESP

<r²>	74.125
(<r²>)^1/2	8.610

All results from a given calculation for NH4Cl (Ammonium chloride)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₄Cl (Ammonium chloride)