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	hartrees
Energy at 0K	-893.641359
Energy at 298.15K	-893.644041
HF Energy	-893.641359
Nuclear repulsion energy	355.632913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	964	955	93.95
2	A₁	675	668	38.26
3	A₁	582	577	150.38
4	A₁	443	439	14.06
5	A₁	321	318	20.15
6	A₂	242	240	0.00
7	B₁	1109	1099	37.62
8	B₁	364	361	18.95
9	B₁	108	107	28.16
10	B₂	647	641	54.68
11	B₂	455	451	77.61
12	B₂	329	326	4.38

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.946
S2	0.000	0.000	0.633
O3	0.000	1.322	-0.592
O4	0.000	-1.322	-0.592
O5	-1.376	0.000	1.419
O6	1.376	0.000	1.419

	Mg1	S2	O3	O4	O5	O6
Mg1		2.5783	1.8922	1.8922	3.6353	3.6353
S2	2.5783		1.8026	1.8026	1.5851	1.5851
O3	1.8922	1.8026		2.6449	2.7728	2.7728
O4	1.8922	1.8026	2.6449		2.7728	2.7728
O5	3.6353	1.5851	2.7728	2.7728		2.7526
O6	3.6353	1.5851	2.7728	2.7728	2.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	88.471	Mg1	O4	S2	88.471
O3	Mg1	O4	88.676	O3	S2	O4	94.381
O3	S2	O5	109.701	O3	S2	O6	109.701
O4	S2	O5	109.701	O4	S2	O6	109.701
O5	S2	O6	120.519

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.818
2	S	1.271
3	O	-0.557
4	O	-0.557
5	O	-0.487
6	O	-0.487

	x	y	z	Total
	0.000	0.000	-9.434	9.434
CHELPG
AIM
ESP

<r²>	173.268
(<r²>)^1/2	13.163

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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