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	hartrees
Energy at 0K	-517.133171
Energy at 298.15K
HF Energy	-517.133171
Nuclear repulsion energy	50.296347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3379	0.18
2	A₁	1676	1676	3022.62
3	A₁	1097	1097	34.93
4	A₁	242	242	80.79
5	E	3516	3516	21.50
5	E	3516	3516	21.49
6	E	1584	1584	22.63
6	E	1584	1584	22.62
7	E	967	967	20.32
7	E	967	967	20.32
8	E	269	269	10.86
8	E	269	269	10.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.816
Cl2	0.000	0.000	1.150
H3	0.000	0.955	-2.190
H4	0.827	-0.477	-2.190
H5	-0.827	-0.477	-2.190
H6	0.000	0.000	-0.259

	N1	Cl2	H3	H4	H5	H6
N1		2.9661	1.0255	1.0255	1.0255	1.5570
Cl2	2.9661		3.4740	3.4740	3.4740	1.4091
H3	1.0255	3.4740		1.6537	1.6537	2.1543
H4	1.0255	3.4740	1.6537		1.6537	2.1543
H5	1.0255	3.4740	1.6537	1.6537		2.1543
H6	1.5570	1.4091	2.1543	2.1543	2.1543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.478
H3	N1	H5	107.478	H3	N1	H6	111.397
H4	N1	H5	107.478	H4	N1	H6	111.397
H5	N1	H6	111.397

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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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Number	Element	Mulliken
1	N	-1.031
2	Cl	-0.073
3	H	0.244
4	H	0.244
5	H	0.244
6	H	0.373

	x	y	z	Total
	0.000	0.000	-5.544	5.544
CHELPG
AIM
ESP

<r²>	74.580
(<r²>)^1/2	8.636

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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