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	hartrees
Energy at 0K	-517.132608
Energy at 298.15K
HF Energy	-517.132608
Nuclear repulsion energy	50.324063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3361	0.26
2	A₁	1665	1655	3048.63
3	A₁	1095	1088	32.86
4	A₁	243	241	82.47
5	E	3518	3497	21.93
5	E	3518	3497	21.92
6	E	1581	1572	22.59
6	E	1581	1572	22.59
7	E	969	963	20.41
7	E	969	963	20.41
8	E	276	274	11.46
8	E	276	274	11.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.814
Cl2	0.000	0.000	1.149
H3	0.000	0.955	-2.189
H4	0.827	-0.477	-2.189
H5	-0.827	-0.477	-2.189
H6	0.000	0.000	-0.262

	N1	Cl2	H3	H4	H5	H6
N1		2.9632	1.0254	1.0254	1.0254	1.5522
Cl2	2.9632		3.4712	3.4712	3.4712	1.4110
H3	1.0254	3.4712		1.6536	1.6536	2.1500
H4	1.0254	3.4712	1.6536		1.6536	2.1500
H5	1.0254	3.4712	1.6536	1.6536		2.1500
H6	1.5522	1.4110	2.1500	2.1500	2.1500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.474
H3	N1	H5	107.474	H3	N1	H6	111.402
H4	N1	H5	107.474	H4	N1	H6	111.402
H5	N1	H6	111.402

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

using model chemistry: PBEPBE/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	-0.052
2	Cl	-0.387
3	H	0.018
4	H	0.018
5	H	0.018
6	H	0.385

	x	y	z	Total
	0.000	0.000	-5.581	5.581
CHELPG
AIM
ESP

<r²>	74.467
(<r²>)^1/2	8.629

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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