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	hartrees
Energy at 0K	-898.659685
Energy at 298.15K	-898.662887
HF Energy	-898.659685
Nuclear repulsion energy	375.442583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1091	1079	196.88
2	A₁	697	689	239.02
3	A₁	665	658	11.15
4	A₁	516	510	11.40
5	A₁	347	343	39.52
6	A₂	304	301	0.00
7	B₁	1255	1241	203.02
8	B₁	473	468	28.68
9	B₁	98	97	39.35
10	B₂	668	660	251.18
11	B₂	538	532	51.94
12	B₂	415	411	0.51

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.923
S2	0.000	0.000	0.601
O3	0.000	1.249	-0.500
O4	0.000	-1.249	-0.500
O5	-1.280	0.000	1.341
O6	1.280	0.000	1.341

	Mg1	S2	O3	O4	O5	O6
Mg1		2.5234	1.8935	1.8935	3.5057	3.5057
S2	2.5234		1.6651	1.6651	1.4786	1.4786
O3	1.8935	1.6651		2.4989	2.5668	2.5668
O4	1.8935	1.6651	2.4989		2.5668	2.5668
O5	3.5057	1.4786	2.5668	2.5668		2.5600
O6	3.5057	1.4786	2.5668	2.5668	2.5600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.088	Mg1	O4	S2	90.088
O3	Mg1	O4	82.576	O3	S2	O4	97.248
O3	S2	O5	109.325	O3	S2	O6	109.325
O4	S2	O5	109.325	O4	S2	O6	109.325
O5	S2	O6	119.913

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

using model chemistry: PBEPBEultrafine/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	1.319
2	S	0.596
3	O	-0.657
4	O	-0.657
5	O	-0.300
6	O	-0.300

	x	y	z	Total
	0.000	0.000	-12.213	12.213
CHELPG
AIM
ESP

<r²>	158.353
(<r²>)^1/2	12.584

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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