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	hartrees
Energy at 0K	-517.156190
Energy at 298.15K
HF Energy	-517.156190
Nuclear repulsion energy	49.986674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3400	0.67
2	A₁	1924	1924	2530.59
3	A₁	1084	1084	71.51
4	A₁	220	220	51.61
5	E	3528	3528	17.86
5	E	3528	3528	17.86
6	E	1612	1612	22.90
6	E	1612	1612	22.90
7	E	897	897	27.84
7	E	897	897	27.84
8	E	252	252	15.61
8	E	252	252	15.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.847
Cl2	0.000	0.000	1.163
H3	0.000	0.952	-2.214
H4	0.825	-0.476	-2.214
H5	-0.825	-0.476	-2.214
H6	0.000	0.000	-0.210

	N1	Cl2	H3	H4	H5	H6
N1		3.0101	1.0209	1.0209	1.0209	1.6365
Cl2	3.0101		3.5093	3.5093	3.5093	1.3736
H3	1.0209	3.5093		1.6497	1.6497	2.2188
H4	1.0209	3.5093	1.6497		1.6497	2.2188
H5	1.0209	3.5093	1.6497	1.6497		2.2188
H6	1.6365	1.3736	2.2188	2.2188	2.2188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	H6	Cl2	180.000	H3	N1	H4	107.797
H3	N1	H5	107.797	H3	N1	H6	111.098
H4	N1	H5	107.797	H4	N1	H6	111.098
H5	N1	H6	111.098

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

using model chemistry: PBEPBEultrafine/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	-0.398
2	Cl	-0.379
3	H	0.180
4	H	0.180
5	H	0.180
6	H	0.237

	x	y	z	Total
	0.000	0.000	-5.231	5.231
CHELPG
AIM
ESP

<r²>	75.905
(<r²>)^1/2	8.712

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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