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	hartrees
Energy at 0K	-898.608440
Energy at 298.15K	-898.611622
HF Energy	-898.608440
Nuclear repulsion energy	374.022590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1067	1060	203.20
2	A₁	700	696	126.91
3	A₁	672	668	123.32
4	A₁	512	509	14.79
5	A₁	346	344	36.56
6	A₂	293	291	0.00
7	B₁	1218	1211	180.48
8	B₁	455	453	20.21
9	B₁	96	95	34.67
10	B₂	692	688	239.33
11	B₂	543	539	58.92
12	B₂	412	409	1.34

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.903
S2	0.000	0.000	0.595
O3	0.000	1.263	-0.513
O4	0.000	-1.263	-0.513
O5	-1.290	0.000	1.345
O6	1.290	0.000	1.345

	Mg1	S2	O3	O4	O5	O6
Mg1		2.4983	1.8785	1.8785	3.4956	3.4956
S2	2.4983		1.6801	1.6801	1.4927	1.4927
O3	1.8785	1.6801		2.5260	2.5910	2.5910
O4	1.8785	1.6801	2.5260		2.5910	2.5910
O5	3.4956	1.4927	2.5910	2.5910		2.5808
O6	3.4956	1.4927	2.5910	2.5910	2.5808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Mg1	O3	S2	89.006	Mg1	O4	S2	89.006
O3	Mg1	O4	84.501	O3	S2	O4	97.487
O3	S2	O5	109.359	O3	S2	O6	109.359
O4	S2	O5	109.359	O4	S2	O6	109.359
O5	S2	O6	119.645

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.156
2	S	2.128
3	O	-0.902
4	O	-0.902
5	O	-0.740
6	O	-0.740

	x	y	z	Total
	0.000	0.000	-11.593	11.593
CHELPG
AIM
ESP

<r²>	158.914
(<r²>)^1/2	12.606

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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