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	hartrees
Energy at 0K	-898.763573
Energy at 298.15K	-898.767302
HF Energy	-898.763573
Nuclear repulsion energy	387.762145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1213	1166	253.17
2	A₁	821	789	258.65
3	A₁	768	738	50.18
4	A₁	587	565	7.28
5	A₁	396	381	52.04
6	A₂	371	357	0.00
7	B₁	1380	1326	238.73
8	B₁	552	531	35.37
9	B₁	100	96	39.07
10	B₂	807	776	380.59
11	B₂	650	625	3.56
12	B₂	472	454	0.76

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.872
S2	0.000	0.000	0.573
O3	0.000	1.205	-0.472
O4	0.000	-1.205	-0.472
O5	-1.241	0.000	1.303
O6	1.241	0.000	1.303

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4450	1.8467	1.8467	3.4087	3.4087
S2	2.4450		1.5954	1.5954	1.4394	1.4394
O3	1.8467	1.5954		2.4099	2.4787	2.4787
O4	1.8467	1.5954	2.4099		2.4787	2.4787
O5	3.4087	1.4394	2.4787	2.4787		2.4813
O6	3.4087	1.4394	2.4787	2.4787	2.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.220	Mg1	O4	S2	90.220
O3	Mg1	O4	81.463	O3	S2	O4	98.097
O3	S2	O5	109.411	O3	S2	O6	109.411
O4	S2	O5	109.411	O4	S2	O6	109.411
O5	S2	O6	119.063

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

using model chemistry: PBE1PBE/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	Mg	0.820
2	S	1.021
3	O	-0.471
4	O	-0.471
5	O	-0.449
6	O	-0.449

	x	y	z	Total
	0.000	0.000	-12.551	12.551
CHELPG
AIM
ESP

<r²>	149.287
(<r²>)^1/2	12.218

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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