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	hartrees
Energy at 0K	-898.990574
Energy at 298.15K	-898.994237
HF Energy	-898.990574
Nuclear repulsion energy	388.077506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1211	1164	232.32
2	A₁	802	771	269.91
3	A₁	763	733	28.85
4	A₁	583	560	8.07
5	A₁	392	377	49.01
6	A₂	366	352	0.00
7	B₁	1387	1334	200.59
8	B₁	544	523	29.45
9	B₁	95	91	37.93
10	B₂	791	761	351.36
11	B₂	637	613	13.62
12	B₂	470	452	1.49

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.868
S2	0.000	0.000	0.575
O3	0.000	1.208	-0.472
O4	0.000	-1.208	-0.472
O5	-1.239	0.000	1.298
O6	1.239	0.000	1.298

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4431	1.8464	1.8464	3.4002	3.4002
S2	2.4431		1.5983	1.5983	1.4348	1.4348
O3	1.8464	1.5983		2.4159	2.4753	2.4753
O4	1.8464	1.5983	2.4159		2.4753	2.4753
O5	3.4002	1.4348	2.4753	2.4753		2.4786
O6	3.4002	1.4348	2.4753	2.4753	2.4786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	90.048	Mg1	O4	S2	90.048
O3	Mg1	O4	81.720	O3	S2	O4	98.183
O3	S2	O5	109.271	O3	S2	O6	109.271
O4	S2	O5	109.271	O4	S2	O6	109.271
O5	S2	O6	119.472

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

using model chemistry: B3PW91/6-31G(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	0.952
2	S	0.628
3	O	-0.476
4	O	-0.476
5	O	-0.314
6	O	-0.314

	x	y	z	Total
	0.000	0.000	-12.042	12.042
CHELPG
AIM
ESP

<r²>	148.666
(<r²>)^1/2	12.193

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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