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

	hartrees
Energy at 0K	-351.194443
Energy at 298.15K	-351.195742
HF Energy	-350.628227
Nuclear repulsion energy	82.332603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4106	3925
2	A	611	584
3	A	326	312
4	A	163	155
5	A	91	87
6	B	4105	3925
7	B	906	866
8	B	177	170
9	B	170	162

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.032
O2	0.000	1.776	-0.050
O3	0.000	-1.776	-0.050
H4	-0.000	2.687	0.210
H5	0.000	-2.687	0.210

	Mg1	O2	O3	H4	H5
Mg1		1.7778	1.7778	2.6927	2.6927
O2	1.7778		3.5517	0.9474	4.4703
O3	1.7778	3.5517		4.4703	0.9474
H4	2.6927	0.9474	4.4703		5.3737
H5	2.6927	4.4703	0.9474	5.3737

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (D*H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-351.193857
Energy at 298.15K
HF Energy	-350.629017
Nuclear repulsion energy	82.545959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	4126	3945
2	Σ_g	611	585
3	Σ_u	4124	3943
4	Σ_u	905	865
5	Π_g	240i	230i
5	Π_g	241i	230i
6	Π_u	161	154
6	Π_u	161	154
7	Π_u	361i	345i
7	Π_u	361i	345i

	Mg1	O2	O3	H4	H5
Mg1		1.7707	1.7707	2.7170	2.7170
O2	1.7707		3.5414	0.9463	4.4877
O3	1.7707	3.5414		4.4877	0.9463
H4	2.7170	0.9463	4.4877		5.4340
H5	2.7170	4.4877	0.9463	5.4340

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	161.406		Mg1	O3	H5	161.406
O2	Mg1	O3	174.692

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	180.000		Mg1	O3	H5	180.000
O2	Mg1	O3	180.000

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (D*H)

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