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	hartrees
Energy at 0K	-899.166848
Energy at 298.15K	-899.170226
HF Energy	-899.166848
Nuclear repulsion energy	376.994338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1123	1092	224.34
2	A₁	732	711	217.99
3	A₁	714	695	53.39
4	A₁	536	521	9.17
5	A₁	362	352	41.14
6	A₂	320	311	0.00
7	B₁	1292	1256	187.97
8	B₁	485	471	31.62
9	B₁	104	101	38.36
10	B₂	725	705	261.74
11	B₂	578	562	50.26
12	B₂	431	419	3.18

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.905
S2	0.000	0.000	0.598
O3	0.000	1.245	-0.503
O4	0.000	-1.245	-0.503
O5	-1.279	0.000	1.333
O6	1.279	0.000	1.333

	Mg1	S2	O3	O4	O5	O6
Mg1		2.5035	1.8750	1.8750	3.4820	3.4820
S2	2.5035		1.6624	1.6624	1.4754	1.4754
O3	1.8750	1.6624		2.4901	2.5612	2.5612
O4	1.8750	1.6624	2.4901		2.5612	2.5612
O5	3.4820	1.4754	2.5612	2.5612		2.5585
O6	3.4820	1.4754	2.5612	2.5612	2.5585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	89.894	Mg1	O4	S2	89.894
O3	Mg1	O4	83.216	O3	S2	O4	96.995
O3	S2	O5	109.276	O3	S2	O6	109.276
O4	S2	O5	109.276	O4	S2	O6	109.276
O5	S2	O6	120.240

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

using model chemistry: TPSSh/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	0.837
2	S	1.114
3	O	-0.553
4	O	-0.553
5	O	-0.423
6	O	-0.423

	x	y	z	Total
	0.000	0.000	-11.575	11.575
CHELPG
AIM
ESP

<r²>	156.351
(<r²>)^1/2	12.504

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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