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	hartrees
Energy at 0K	-517.145026
Energy at 298.15K
HF Energy	-517.145026
Nuclear repulsion energy	50.456604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3369	5.74
2	A₁	1972	1887	2771.23
3	A₁	1136	1087	80.96
4	A₁	231	221	61.59
5	E	3659	3501	25.62
5	E	3659	3501	25.62
6	E	1664	1592	24.11
6	E	1664	1592	24.11
7	E	944	903	50.51
7	E	944	903	50.51
8	E	272	261	14.02
8	E	272	261	14.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.827
Cl2	0.000	0.000	1.151
H3	0.000	0.946	-2.191
H4	0.819	-0.473	-2.191
H5	-0.819	-0.473	-2.191
H6	0.000	0.000	-0.214

	N1	Cl2	H3	H4	H5	H6
N1		2.9778	1.0138	1.0138	1.0138	1.6124
Cl2	2.9778		3.4736	3.4736	3.4736	1.3654
H3	1.0138	3.4736		1.6386	1.6386	2.1916
H4	1.0138	3.4736	1.6386		1.6386	2.1916
H5	1.0138	3.4736	1.6386	1.6386		2.1916
H6	1.6124	1.3654	2.1916	2.1916	2.1916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.825
H3	N1	H5	107.825	H3	N1	H6	111.071
H4	N1	H5	107.825	H4	N1	H6	111.071
H5	N1	H6	111.071

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	N	-0.763
2	Cl	-0.471
3	H	0.294
4	H	0.294
5	H	0.294
6	H	0.352

	x	y	z	Total
	0.000	0.000	-5.501	5.501
CHELPG
AIM
ESP

<r²>	74.318
(<r²>)^1/2	8.621

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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