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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	-351.861299
Energy at 298.15K
HF Energy	-351.861299
Nuclear repulsion energy	81.811890

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.007
O2	0.000	1.796	0.035
O3	0.000	-1.796	0.035
H4	-0.492	2.531	-0.321
H5	0.492	-2.531	-0.321

	Mg1	O2	O3	H4	H5
Mg1		1.7958	1.7958	2.5992	2.5992
O2	1.7958		3.5912	0.9537	4.3691
O3	1.7958	3.5912		4.3691	0.9537
H4	2.5992	0.9537	4.3691		5.1570
H5	2.5992	4.3691	0.9537	5.1570

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	139.938		Mg1	O3	H5	139.938
O2	Mg1	O3	178.223

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

using model chemistry: B3LYP/6-311G*

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	-351.859662
Energy at 298.15K
HF Energy	-351.859662
Nuclear repulsion energy	82.812132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4039	3903	0.00
2	Σ_g	624	603	0.00
3	Σ_u	4039	3902	128.47
4	Σ_u	942	911	152.72
5	Π_g	263i	255i	0.00
5	Π_g	263i	255i	0.00
6	Π_u	163	158	32.34
6	Π_u	163	158	32.34
7	Π_u	241i	233i	321.17
7	Π_u	241i	233i	321.17

	Mg1	O2	O3	H4	H5
Mg1		1.7636	1.7636	2.7120	2.7120
O2	1.7636		3.5272	0.9484	4.4756
O3	1.7636	3.5272		4.4756	0.9484
H4	2.7120	0.9484	4.4756		5.4240
H5	2.7120	4.4756	0.9484	5.4240

Number	Element	Mulliken
1	Mg	0.962
2	O	-0.873
3	O	-0.873
4	H	0.392
5	H	0.392

	x	y	z	Total
	0.000	0.000	-1.221	1.221
CHELPG
AIM
ESP

	x	y	z
x	3.038	0.118	0.000
y	0.118	4.662	0.000
z	0.000	0.000	3.061

<r²>	78.110
(<r²>)^1/2	8.838

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

using model chemistry: B3LYP/6-311G*

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)