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	hartrees
Energy at 0K	-514.738694
Energy at 298.15K
HF Energy	-514.738694
Nuclear repulsion energy	51.447316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3428	3292	12.22
2	A₁	1238	1189	3141.29
3	A₁	1201	1153	471.03
4	A₁	415	398	46.01
5	E	3575	3434	39.37
5	E	3575	3434	39.37
6	E	1729	1661	34.62
6	E	1729	1661	34.62
7	E	1316	1264	93.80
7	E	1316	1264	93.80
8	E	365	351	11.27
8	E	365	351	11.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.756
Cl2	0.000	0.000	1.110
H3	0.000	0.974	-2.070
H4	0.843	-0.487	-2.070
H5	-0.843	-0.487	-2.070
H6	0.000	0.000	-0.369

	N1	Cl2	H3	H4	H5	H6
N1		2.8661	1.0235	1.0235	1.0235	1.3874
Cl2	2.8661		3.3263	3.3263	3.3263	1.4787
H3	1.0235	3.3263		1.6870	1.6870	1.9608
H4	1.0235	3.3263	1.6870		1.6870	1.9608
H5	1.0235	3.3263	1.6870	1.6870		1.9608
H6	1.3874	1.4787	1.9608	1.9608	1.9608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	111.004
H3	N1	H5	111.004	H3	N1	H6	107.891
H4	N1	H5	111.004	H4	N1	H6	107.891
H5	N1	H6	107.891

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

using model chemistry: PBE1PBE/3-21G

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	-0.819
2	Cl	-0.532
3	H	0.353
4	H	0.353
5	H	0.353
6	H	0.293

	x	y	z	Total
	0.000	0.000	-7.463	7.463
CHELPG
AIM
ESP

<r²>	69.580
(<r²>)^1/2	8.341

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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