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	hartrees
Energy at 0K	-899.057562
Energy at 298.15K	-899.061170
HF Energy	-899.057562
Nuclear repulsion energy	383.504581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1177	1121	272.94
2	A₁	790	752	275.78
3	A₁	748	712	45.96
4	A₁	573	545	10.40
5	A₁	385	366	53.31
6	A₂	355	338	0.00
7	B₁	1342	1277	273.85
8	B₁	535	509	41.63
9	B₁	105	100	41.32
10	B₂	782	745	394.26
11	B₂	626	596	5.98
12	B₂	456	434	0.63

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.896
S2	0.000	0.000	0.584
O3	0.000	1.215	-0.480
O4	0.000	-1.215	-0.480
O5	-1.253	0.000	1.318
O6	1.253	0.000	1.318

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4800	1.8661	1.8661	3.4504	3.4504
S2	2.4800		1.6147	1.6147	1.4529	1.4529
O3	1.8661	1.6147		2.4299	2.5062	2.5062
O4	1.8661	1.6147	2.4299		2.5062	2.5062
O5	3.4504	1.4529	2.5062	2.5062		2.5069
O6	3.4504	1.4529	2.5062	2.5062	2.5069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.578	Mg1	O4	S2	90.578
O3	Mg1	O4	81.244	O3	S2	O4	97.599
O3	S2	O5	109.455	O3	S2	O6	109.455
O4	S2	O5	109.455	O4	S2	O6	109.455
O5	S2	O6	119.251

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

using model chemistry: mPW1PW91/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Mg	0.934
2	S	1.730
3	O	-0.729
4	O	-0.729
5	O	-0.603
6	O	-0.603

	x	y	z	Total
	0.000	0.000	-12.995	12.995
CHELPG
AIM
ESP

<r²>	152.723
(<r²>)^1/2	12.358

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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