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	hartrees
Energy at 0K	-898.528619
Energy at 298.15K	-898.531867
HF Energy	-898.528619
Nuclear repulsion energy	377.509402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1118	1099	200.04
2	A₁	714	702	199.61
3	A₁	697	685	54.86
4	A₁	534	526	10.79
5	A₁	363	357	35.17
6	A₂	301	296	0.00
7	B₁	1291	1269	147.63
8	B₁	476	468	18.86
9	B₁	97	95	33.71
10	B₂	705	693	221.06
11	B₂	551	542	49.39
12	B₂	421	414	3.88

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.897
S2	0.000	0.000	0.591
O3	0.000	1.254	-0.497
O4	0.000	-1.254	-0.497
O5	-1.275	0.000	1.328
O6	1.275	0.000	1.328

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4885	1.8801	1.8801	3.4686	3.4686
S2	2.4885		1.6604	1.6604	1.4730	1.4730
O3	1.8801	1.6604		2.5085	2.5555	2.5555
O4	1.8801	1.6604	2.5085		2.5555	2.5555
O5	3.4686	1.4730	2.5555	2.5555		2.5507
O6	3.4686	1.4730	2.5555	2.5555	2.5507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	89.091	Mg1	O4	S2	89.091
O3	Mg1	O4	83.693	O3	S2	O4	98.124
O3	S2	O5	109.141	O3	S2	O6	109.141
O4	S2	O5	109.141	O4	S2	O6	109.141
O5	S2	O6	119.946

All results from a given calculation for MgSO₄ (Magnesium Sulfate)

using model chemistry: PBEPBEultrafine/6-31G*

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	Mg	0.861
2	S	1.308
3	O	-0.632
4	O	-0.632
5	O	-0.453
6	O	-0.453

	x	y	z	Total
	0.000	0.000	-11.210	11.210
CHELPG
AIM
ESP

<r²>	155.961
(<r²>)^1/2	12.488

All results from a given calculation for MgSO4 (Magnesium Sulfate)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for MgSO₄ (Magnesium Sulfate)