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	hartrees
Energy at 0K	-517.160366
Energy at 298.15K
HF Energy	-517.160366
Nuclear repulsion energy	50.086055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3374	0.82
2	A₁	1852	1840	2614.09
3	A₁	1089	1082	58.28
4	A₁	230	228	55.94
5	E	3524	3500	17.83
5	E	3524	3500	17.83
6	E	1613	1602	22.45
6	E	1613	1602	22.45
7	E	920	913	29.00
7	E	920	913	29.00
8	E	259	257	14.76
8	E	259	257	14.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.839
Cl2	0.000	0.000	1.160
H3	0.000	0.953	-2.206
H4	0.825	-0.476	-2.206
H5	-0.825	-0.476	-2.206
H6	0.000	0.000	-0.223

	N1	Cl2	H3	H4	H5	H6
N1		2.9982	1.0211	1.0211	1.0211	1.6161
Cl2	2.9982		3.4979	3.4979	3.4979	1.3822
H3	1.0211	3.4979		1.6501	1.6501	2.2005
H4	1.0211	3.4979	1.6501		1.6501	2.2005
H5	1.0211	3.4979	1.6501	1.6501		2.2005
H6	1.6161	1.3822	2.2005	2.2005	2.2005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.802
H3	N1	H5	107.802	H3	N1	H6	111.093
H4	N1	H5	107.802	H4	N1	H6	111.093
H5	N1	H6	111.093

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.306
2	Cl	-0.376
3	H	0.161
4	H	0.161
5	H	0.161
6	H	0.198

	x	y	z	Total
	0.000	0.000	-5.401	5.401
CHELPG
AIM
ESP

<r²>	75.433
(<r²>)^1/2	8.685

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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