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	hartrees
Energy at 0K	-517.105381
Energy at 298.15K
HF Energy	-517.105381
Nuclear repulsion energy	51.456126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3345	17.43
2	A₁	1311	1253	228.58
3	A₁	1076	1029	3857.39
4	A₁	451	431	6.66
5	E	3663	3502	58.94
5	E	3663	3502	58.94
6	E	1724	1648	48.01
6	E	1724	1648	48.01
7	E	1451	1387	102.03
7	E	1451	1387	102.03
8	E	384	367	8.10
8	E	384	367	8.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.749
Cl2	0.000	0.000	1.112
H3	0.000	0.968	-2.060
H4	0.838	-0.484	-2.060
H5	-0.838	-0.484	-2.060
H6	0.000	0.000	-0.485

	N1	Cl2	H3	H4	H5	H6
N1		2.8605	1.0165	1.0165	1.0165	1.2631
Cl2	2.8605		3.3159	3.3159	3.3159	1.5974
H3	1.0165	3.3159		1.6762	1.6762	1.8479
H4	1.0165	3.3159	1.6762		1.6762	1.8479
H5	1.0165	3.3159	1.6762	1.6762		1.8479
H6	1.2631	1.5974	1.8479	1.8479	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	111.070
H3	N1	H5	111.070	H3	N1	H6	107.820
H4	N1	H5	111.070	H4	N1	H6	107.820
H5	N1	H6	107.820

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

using model chemistry: PBE1PBE/6-31G

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	-0.881
2	Cl	-0.502
3	H	0.386
4	H	0.386
5	H	0.386
6	H	0.223

	x	y	z	Total
	0.000	0.000	-8.616	8.616
CHELPG
AIM
ESP

<r²>	69.598
(<r²>)^1/2	8.343

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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