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	hartrees
Energy at 0K	-517.175567
Energy at 298.15K
HF Energy	-517.175567
Nuclear repulsion energy	50.465402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3364	1.26
2	A₁	1844	1774	2990.83
3	A₁	1127	1084	81.46
4	A₁	221	212	80.42
5	E	3638	3498	24.83
5	E	3638	3498	24.83
6	E	1630	1568	23.95
6	E	1630	1568	23.95
7	E	959	923	25.96
7	E	959	922	25.96
8	E	278	267	12.90
8	E	278	267	12.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.819
Cl2	0.000	0.000	1.149
H3	0.000	0.947	-2.188
H4	0.820	-0.474	-2.188
H5	-0.820	-0.474	-2.188
H6	0.000	0.000	-0.235

	N1	Cl2	H3	H4	H5	H6
N1		2.9683	1.0165	1.0165	1.0165	1.5844
Cl2	2.9683		3.4690	3.4690	3.4690	1.3839
H3	1.0165	3.4690		1.6405	1.6405	2.1708
H4	1.0165	3.4690	1.6405		1.6405	2.1708
H5	1.0165	3.4690	1.6405	1.6405		2.1708
H6	1.5844	1.3839	2.1708	2.1708	2.1708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.602
H3	N1	H5	107.602	H3	N1	H6	111.282
H4	N1	H5	107.602	H4	N1	H6	111.282
H5	N1	H6	111.282

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-0.134
2	Cl	-0.387
3	H	0.033
4	H	0.033
5	H	0.033
6	H	0.423

	x	y	z	Total
	0.000	0.000	-5.367	5.367
CHELPG
AIM
ESP

<r²>	74.410
(<r²>)^1/2	8.626

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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