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	hartrees
Energy at 0K	-517.433275
Energy at 298.15K
HF Energy	-517.433275
Nuclear repulsion energy	50.213616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3515	3515	0.95
2	A₁	2003	2003	2614.16
3	A₁	1115	1115	115.26
4	A₁	206	206	57.55
5	E	3644	3644	23.86
5	E	3644	3644	23.86
6	E	1662	1662	24.00
6	E	1662	1662	23.99
7	E	904	904	25.92
7	E	904	904	25.91
8	E	268	268	12.83
8	E	268	268	12.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.846
Cl2	0.000	0.000	1.161
H3	0.000	0.945	-2.204
H4	0.819	-0.473	-2.204
H5	-0.819	-0.473	-2.204
H6	0.000	0.000	-0.197

	N1	Cl2	H3	H4	H5	H6
N1		3.0067	1.0109	1.0109	1.0109	1.6486
Cl2	3.0067		3.4952	3.4952	3.4952	1.3581
H3	1.0109	3.4952		1.6374	1.6374	2.2183
H4	1.0109	3.4952	1.6374		1.6374	2.2183
H5	1.0109	3.4952	1.6374	1.6374		2.2183
H6	1.6486	1.3581	2.2183	2.2183	2.2183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	108.163
H3	N1	H5	108.163	H3	N1	H6	110.749
H4	N1	H5	108.163	H4	N1	H6	110.749
H5	N1	H6	110.749

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.020
2	Cl	-0.919
3	H	0.085
4	H	0.085
5	H	0.085
6	H	0.682

	x	y	z	Total
	0.000	0.000	-4.981	4.981
CHELPG
AIM
ESP

	x	y	z
x	4.358	0.000	0.000
y	0.000	4.358	-0.000
z	0.000	-0.000	6.655

<r²>	75.703
(<r²>)^1/2	8.701

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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