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	hartrees
Energy at 0K	-894.562620
Energy at 298.15K	-894.566187
HF Energy	-894.562620
Nuclear repulsion energy	381.725098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1173	1128	217.63
2	A₁	772	742	160.98
3	A₁	753	724	128.15
4	A₁	566	545	5.07
5	A₁	386	371	37.01
6	A₂	348	335	0.00
7	B₁	1363	1311	154.75
8	B₁	512	493	36.03
9	B₁	113	109	36.75
10	B₂	758	729	239.00
11	B₂	617	594	45.53
12	B₂	452	435	5.94

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.882
S2	0.000	0.000	0.590
O3	0.000	1.227	-0.497
O4	0.000	-1.227	-0.497
O5	-1.265	0.000	1.318
O6	1.265	0.000	1.318

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4726	1.8505	1.8505	3.4411	3.4411
S2	2.4726		1.6394	1.6394	1.4594	1.4594
O3	1.8505	1.6394		2.4538	2.5297	2.5297
O4	1.8505	1.6394	2.4538		2.5297	2.5297
O5	3.4411	1.4594	2.5297	2.5297		2.5302
O6	3.4411	1.4594	2.5297	2.5297	2.5302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.016	Mg1	O4	S2	90.016
O3	Mg1	O4	83.060	O3	S2	O4	96.907
O3	S2	O5	109.306	O3	S2	O6	109.306
O4	S2	O5	109.306	O4	S2	O6	109.306
O5	S2	O6	120.199

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

using model chemistry: B3LYP/3-21G*

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	0.699
2	S	1.277
3	O	-0.543
4	O	-0.543
5	O	-0.445
6	O	-0.445

	x	y	z	Total
	0.000	0.000	-11.129	11.129
CHELPG
AIM
ESP

<r²>	153.289
(<r²>)^1/2	12.381

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

using model chemistry: B3LYP/3-21G*

States and conformations

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