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	hartrees
Energy at 0K	-899.072828
Energy at 298.15K	-899.076563
HF Energy	-899.072828
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1242	1242	253.49
2	A₁	834	834	252.62
3	A₁	759	759	73.75
4	A₁	591	591	11.53
5	A₁	398	398	60.13
6	A₂	382	382	0.00
7	B₁	1423	1423	233.45
8	B₁	565	565	36.41
9	B₁	96	96	41.77
10	B₂	820	820	398.58
11	B₂	645	645	1.46
12	B₂	472	472	0.36

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.870
S2	0.000	0.000	0.574
O3	0.000	1.198	-0.466
O4	0.000	-1.198	-0.466
O5	-1.234	0.000	1.295
O6	1.234	0.000	1.295

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4442	1.8459	1.8459	3.3978	3.3978
S2	2.4442		1.5862	1.5862	1.4298	1.4298
O3	1.8459	1.5862		2.3958	2.4618	2.4618
O4	1.8459	1.5862	2.3958		2.4618	2.4618
O5	3.3978	1.4298	2.4618	2.4618		2.4688
O6	3.3978	1.4298	2.4618	2.4618	2.4688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.496	Mg1	O4	S2	90.496
O3	Mg1	O4	80.925	O3	S2	O4	98.083
O3	S2	O5	109.315	O3	S2	O6	109.315
O4	S2	O5	109.315	O4	S2	O6	109.315
O5	S2	O6	119.394

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.982
2	S	0.628
3	O	-0.480
4	O	-0.480
5	O	-0.325
6	O	-0.325

	x	y	z	Total
	0.000	0.000	-12.618	12.618
CHELPG
AIM
ESP

<r²>	147.795
(<r²>)^1/2	12.157

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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