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	hartrees
Energy at 0K	-898.679245
Energy at 298.15K	-898.682819
HF Energy	-898.679245
Nuclear repulsion energy	382.338780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1170	1123	259.79
2	A₁	792	760	267.97
3	A₁	726	696	37.43
4	A₁	561	538	7.78
5	A₁	374	358	53.97
6	A₂	352	338	0.00
7	B₁	1339	1285	285.88
8	B₁	535	513	50.78
9	B₁	106	102	44.93
10	B₂	763	732	388.82
11	B₂	616	591	1.94
12	B₂	446	428	0.12

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.909
S2	0.000	0.000	0.591
O3	0.000	1.211	-0.482
O4	0.000	-1.211	-0.482
O5	-1.259	0.000	1.323
O6	1.259	0.000	1.323

	Mg1	S2	O3	O4	O5	O6
Mg1		2.5001	1.8710	1.8710	3.4684	3.4684
S2	2.5001		1.6182	1.6182	1.4563	1.4563
O3	1.8710	1.6182		2.4215	2.5121	2.5121
O4	1.8710	1.6182	2.4215		2.5121	2.5121
O5	3.4684	1.4563	2.5121	2.5121		2.5183
O6	3.4684	1.4563	2.5121	2.5121	2.5183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	91.241	Mg1	O4	S2	91.241
O3	Mg1	O4	80.650	O3	S2	O4	96.868
O3	S2	O5	109.472	O3	S2	O6	109.472
O4	S2	O5	109.472	O4	S2	O6	109.472
O5	S2	O6	119.679

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

using model chemistry: PBE1PBE/TZVP

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	1.429
2	S	0.738
3	O	-0.726
4	O	-0.726
5	O	-0.358
6	O	-0.358

	x	y	z	Total
	0.000	0.000	-13.260	13.260
CHELPG
AIM
ESP

<r²>	153.725
(<r²>)^1/2	12.399

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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