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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	-350.999873
Energy at 298.15K
HF Energy	-350.577411
Nuclear repulsion energy	81.744796

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.008
O2	0.000	1.791	-0.023
O3	0.000	-1.791	-0.023
H4	0.241	2.697	0.131
H5	-0.241	-2.697	0.131

	Mg1	O2	O3	H4	H5
Mg1		1.7917	1.7917	2.7102	2.7102
O2	1.7917		3.5828	0.9494	4.4972
O3	1.7917	3.5828		4.4972	0.9494
H4	2.7102	0.9494	4.4972		5.4149
H5	2.7102	4.4972	0.9494	5.4149

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	161.907		Mg1	O3	H5	161.907
O2	Mg1	O3	178.003

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

using model chemistry: CCD/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-350.999830
Energy at 298.15K
HF Energy	-350.577763
Nuclear repulsion energy	81.969390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4157	3917	0.00
2	Σ_g	603	568	0.00
3	Σ_u	4156	3917	208.74
4	Σ_u	903	851	223.90
5	Π_g	102i	96i	0.00
5	Π_g	102i	96i	0.00
6	Π_u	165	156	14.88
6	Π_u	165	156	14.88
7	Π_u	42i	40i	377.67
7	Π_u	42i	40i	377.67

	Mg1	O2	O3	H4	H5
Mg1		1.7846	1.7846	2.7328	2.7328
O2	1.7846		3.5692	0.9482	4.5174
O3	1.7846	3.5692		4.5174	0.9482
H4	2.7328	0.9482	4.5174		5.4656
H5	2.7328	4.5174	0.9482	5.4656

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

using model chemistry: CCD/6-31+G**

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)