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	hartrees
Energy at 0K	-898.556660
Energy at 298.15K	-898.560277
HF Energy	-898.556660
Nuclear repulsion energy	383.958823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1194	1138	255.91
2	A₁	799	761	257.03
3	A₁	751	716	48.44
4	A₁	578	551	8.50
5	A₁	388	370	49.36
6	A₂	351	334	0.00
7	B₁	1371	1306	227.73
8	B₁	536	511	38.66
9	B₁	106	101	40.67
10	B₂	790	753	354.17
11	B₂	627	598	6.52
12	B₂	456	434	1.97

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.887
S2	0.000	0.000	0.582
O3	0.000	1.218	-0.479
O4	0.000	-1.218	-0.479
O5	-1.255	0.000	1.312
O6	1.255	0.000	1.312

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4691	1.8615	1.8615	3.4360	3.4360
S2	2.4691		1.6162	1.6162	1.4514	1.4514
O3	1.8615	1.6162		2.4369	2.5036	2.5036
O4	1.8615	1.6162	2.4369		2.5036	2.5036
O5	3.4360	1.4514	2.5036	2.5036		2.5095
O6	3.4360	1.4514	2.5036	2.5036	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.185	Mg1	O4	S2	90.185
O3	Mg1	O4	81.771	O3	S2	O4	97.858
O3	S2	O5	109.284	O3	S2	O6	109.284
O4	S2	O5	109.284	O4	S2	O6	109.284
O5	S2	O6	119.645

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

using model chemistry: PBE1PBE/6-31G**

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	0.994
2	S	1.457
3	O	-0.712
4	O	-0.712
5	O	-0.513
6	O	-0.513

	x	y	z	Total
	0.000	0.000	-12.422	12.422
CHELPG
AIM
ESP

<r²>	151.720
(<r²>)^1/2	12.317

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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