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	hartrees
Energy at 0K	-898.742936
Energy at 298.15K	-898.746315
HF Energy	-898.742936
Nuclear repulsion energy	381.013411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1120	1108	210.68
2	A₁	726	718	237.66
3	A₁	706	698	24.67
4	A₁	540	534	10.84
5	A₁	367	363	40.51
6	A₂	326	322	0.00
7	B₁	1279	1265	195.46
8	B₁	493	488	20.35
9	B₁	93	92	34.55
10	B₂	714	706	275.55
11	B₂	573	567	43.78
12	B₂	436	431	1.16

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.889
S2	0.000	0.000	0.583
O3	0.000	1.237	-0.489
O4	0.000	-1.237	-0.489
O5	-1.261	0.000	1.322
O6	1.261	0.000	1.322

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4717	1.8682	1.8682	3.4496	3.4496
S2	2.4717		1.6371	1.6371	1.4618	1.4618
O3	1.8682	1.6371		2.4747	2.5302	2.5302
O4	1.8682	1.6371	2.4747		2.5302	2.5302
O5	3.4496	1.4618	2.5302	2.5302		2.5225
O6	3.4496	1.4618	2.5302	2.5302	2.5225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	89.428	Mg1	O4	S2	89.428
O3	Mg1	O4	82.954	O3	S2	O4	98.191
O3	S2	O5	109.333	O3	S2	O6	109.333
O4	S2	O5	109.333	O4	S2	O6	109.333
O5	S2	O6	119.261

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

using model chemistry: PBEPBEultrafine/aug-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	0.879
2	S	2.178
3	O	-0.741
4	O	-0.741
5	O	-0.788
6	O	-0.788

	x	y	z	Total
	0.000	0.000	-11.839	11.839
CHELPG
AIM
ESP

<r²>	154.124
(<r²>)^1/2	12.415

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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