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	hartrees
Energy at 0K	-517.197603
Energy at 298.15K
HF Energy	-517.197603
Nuclear repulsion energy	50.068105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3514	1.76
2	A₁	2082	2082	2431.77
3	A₁	1109	1109	114.49
4	A₁	203	203	48.56
5	E	3645	3645	21.69
5	E	3645	3645	21.69
6	E	1658	1658	24.46
6	E	1658	1658	24.46
7	E	880	880	34.08
7	E	880	880	34.08
8	E	253	253	16.57
8	E	253	253	16.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.855
Cl2	0.000	0.000	1.166
H3	0.000	0.945	-2.216
H4	0.819	-0.473	-2.216
H5	-0.819	-0.473	-2.216
H6	0.000	0.000	-0.184

	N1	Cl2	H3	H4	H5	H6
N1		3.0213	1.0119	1.0119	1.0119	1.6713
Cl2	3.0213		3.5118	3.5118	3.5118	1.3500
H3	1.0119	3.5118		1.6373	1.6373	2.2413
H4	1.0119	3.5118	1.6373		1.6373	2.2413
H5	1.0119	3.5118	1.6373	1.6373		2.2413
H6	1.6713	1.3500	2.2413	2.2413	2.2413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	108.009
H3	N1	H5	108.009	H3	N1	H6	110.897
H4	N1	H5	108.009	H4	N1	H6	110.897
H5	N1	H6	110.897

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.430
2	Cl	-0.362
3	H	0.183
4	H	0.183
5	H	0.183
6	H	0.243

	x	y	z	Total
	0.000	0.000	-5.010	5.010
CHELPG
AIM
ESP

<r²>	76.149
(<r²>)^1/2	8.726

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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