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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-351.806400
Energy at 298.15K	-351.807434
HF Energy	-351.806400
Nuclear repulsion energy	82.735385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4155	3968	0.00
2	A_g	617	589	0.00
3	A_g	192	184	0.00
4	A_u	174	166	33.54
5	A_u	98	94	430.57
6	B_u	4154	3967	185.02
7	B_u	917	876	212.29
8	B_u	174	166	33.54
9	B_u	98	94	430.57

Atom	x (Å)	y (Å)
Mg1	0.000	0.000
O2	0.000	1.793
O3	0.000	-1.793
H4	0.527	2.580
H5	-0.527	-2.580

	Mg1	O2	O3	H4	H5
Mg1		1.7933	1.7933	2.6337	2.6337
O2	1.7933		3.5866	0.9472	4.4054
O3	1.7933	3.5866		4.4054	0.9472
H4	2.6337	0.9472	4.4054		5.2674
H5	2.6337	4.4054	0.9472	5.2674

All results from a given calculation for Mg(OH)₂ (Magnesium dihydroxide)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	146.207		Mg1	O3	H5	146.207
O2	Mg1	O3	180.000

Number	Element	Mulliken
1	Mg	1.640
2	O	-1.118
3	O	-1.118
4	H	0.298
5	H	0.298

<r²>	77.438
(<r²>)^1/2	8.800

All results from a given calculation for Mg(OH)2 (Magnesium dihydroxide)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for Mg(OH)₂ (Magnesium dihydroxide)