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	hartrees
Energy at 0K	-899.118788
Energy at 298.15K	-899.122310
HF Energy	-899.118788
Nuclear repulsion energy	381.128149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1169	1124	253.76
2	A₁	780	750	247.20
3	A₁	729	700	46.64
4	A₁	558	536	7.65
5	A₁	375	360	49.00
6	A₂	343	329	0.00
7	B₁	1339	1287	219.37
8	B₁	516	496	39.56
9	B₁	100	96	40.43
10	B₂	763	733	348.55
11	B₂	609	585	6.74
12	B₂	438	421	2.15

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.898
S2	0.000	0.000	0.592
O3	0.000	1.224	-0.490
O4	0.000	-1.224	-0.490
O5	-1.266	0.000	1.322
O6	1.266	0.000	1.322

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4898	1.8656	1.8656	3.4598	3.4598
S2	2.4898		1.6333	1.6333	1.4612	1.4612
O3	1.8656	1.6333		2.4475	2.5263	2.5263
O4	1.8656	1.6333	2.4475		2.5263	2.5263
O5	3.4598	1.4612	2.5263	2.5263		2.5314
O6	3.4598	1.4612	2.5263	2.5263	2.5314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.481	Mg1	O4	S2	90.481
O3	Mg1	O4	81.987	O3	S2	O4	97.051
O3	S2	O5	109.326	O3	S2	O6	109.326
O4	S2	O5	109.326	O4	S2	O6	109.326
O5	S2	O6	120.040

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

using model chemistry: B1B95/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	0.866
2	S	1.123
3	O	-0.564
4	O	-0.564
5	O	-0.431
6	O	-0.431

	x	y	z	Total
	0.000	0.000	-12.100	12.100
CHELPG
AIM
ESP

<r²>	153.598
(<r²>)^1/2	12.393

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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