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	hartrees
Energy at 0K	-899.259172
Energy at 298.15K	-899.262888
HF Energy	-899.259172
Nuclear repulsion energy	387.628438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1200	1150	258.15
2	A₁	816	782	257.22
3	A₁	763	731	54.35
4	A₁	585	560	9.12
5	A₁	394	378	54.33
6	A₂	371	355	0.00
7	B₁	1362	1305	265.23
8	B₁	551	528	36.13
9	B₁	101	97	40.24
10	B₂	805	772	389.19
11	B₂	646	619	2.68
12	B₂	469	450	0.27

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.875
S2	0.000	0.000	0.573
O3	0.000	1.203	-0.473
O4	0.000	-1.203	-0.473
O5	-1.240	0.000	1.306
O6	1.240	0.000	1.306

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4487	1.8478	1.8478	3.4143	3.4143
S2	2.4487		1.5943	1.5943	1.4403	1.4403
O3	1.8478	1.5943		2.4061	2.4796	2.4796
O4	1.8478	1.5943	2.4061		2.4796	2.4796
O5	3.4143	1.4403	2.4796	2.4796		2.4803
O6	3.4143	1.4403	2.4796	2.4796	2.4803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.389	Mg1	O4	S2	90.389
O3	Mg1	O4	81.243	O3	S2	O4	97.980
O3	S2	O5	109.492	O3	S2	O6	109.492
O4	S2	O5	109.492	O4	S2	O6	109.492
O5	S2	O6	118.873

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.991
2	S	2.355
3	O	-0.817
4	O	-0.817
5	O	-0.856
6	O	-0.856

	x	y	z	Total
	0.000	0.000	-12.842	12.842
CHELPG
AIM
ESP

<r²>	149.659
(<r²>)^1/2	12.234

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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