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	hartrees
Energy at 0K	-517.372440
Energy at 298.15K
HF Energy	-517.372440
Nuclear repulsion energy	50.367772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3365	5.60
2	A₁	1997	1907	2695.35
3	A₁	1137	1085	85.33
4	A₁	226	216	58.32
5	E	3662	3496	24.40
5	E	3662	3496	24.40
6	E	1670	1594	23.99
6	E	1670	1594	23.99
7	E	934	891	50.64
7	E	934	891	50.64
8	E	274	262	14.40
8	E	274	262	14.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.833
Cl2	0.000	0.000	1.155
H3	0.000	0.945	-2.197
H4	0.819	-0.473	-2.197
H5	-0.819	-0.473	-2.197
H6	0.000	0.000	-0.207

	N1	Cl2	H3	H4	H5	H6
N1		2.9883	1.0128	1.0128	1.0128	1.6266
Cl2	2.9883		3.4828	3.4828	3.4828	1.3618
H3	1.0128	3.4828		1.6372	1.6372	2.2033
H4	1.0128	3.4828	1.6372		1.6372	2.2033
H5	1.0128	3.4828	1.6372	1.6372		2.2033
H6	1.6266	1.3618	2.2033	2.2033	2.2033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.851
H3	N1	H5	107.851	H3	N1	H6	111.046
H4	N1	H5	107.851	H4	N1	H6	111.046
H5	N1	H6	111.046

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

using model chemistry: mPW1PW91/6-31G(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	-0.765
2	Cl	-0.466
3	H	0.294
4	H	0.294
5	H	0.294
6	H	0.349

	x	y	z	Total
	0.000	0.000	-5.434	5.434
CHELPG
AIM
ESP

<r²>	74.683
(<r²>)^1/2	8.642

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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