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	hartrees
Energy at 0K	-898.585232
Energy at 298.15K	-898.588784
HF Energy	-898.585232
Nuclear repulsion energy	380.378905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1167	1122	247.43
2	A₁	775	745	261.83
3	A₁	744	715	30.77
4	A₁	561	539	7.00
5	A₁	376	362	46.91
6	A₂	342	329	0.00
7	B₁	1337	1286	217.22
8	B₁	515	495	38.79
9	B₁	105	101	39.95
10	B₂	765	735	327.76
11	B₂	618	594	17.01
12	B₂	449	432	3.28

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.899
S2	0.000	0.000	0.592
O3	0.000	1.227	-0.492
O4	0.000	-1.227	-0.492
O5	-1.268	0.000	1.324
O6	1.268	0.000	1.324

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4918	1.8672	1.8672	3.4641	3.4641
S2	2.4918		1.6379	1.6379	1.4643	1.4643
O3	1.8672	1.6379		2.4547	2.5326	2.5326
O4	1.8672	1.6379	2.4547		2.5326	2.5326
O5	3.4641	1.4643	2.5326	2.5326		2.5367
O6	3.4641	1.4643	2.5326	2.5326	2.5367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.373	Mg1	O4	S2	90.373
O3	Mg1	O4	82.191	O3	S2	O4	97.062
O3	S2	O5	109.324	O3	S2	O6	109.324
O4	S2	O5	109.324	O4	S2	O6	109.324
O5	S2	O6	120.040

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.878
2	S	1.139
3	O	-0.573
4	O	-0.573
5	O	-0.436
6	O	-0.436

	x	y	z	Total
	0.000	0.000	-12.048	12.048
CHELPG
AIM
ESP

<r²>	154.167
(<r²>)^1/2	12.416

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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