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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	-351.762816
Energy at 298.15K	-351.764028
HF Energy	-351.762816
Nuclear repulsion energy	81.761675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4083	3886	0.00
2	A	592	563	0.00
3	A	262	249	0.00
4	A	161	153	28.45
5	A	58	55	331.72
6	B	4083	3886	168.31
7	B	880	838	172.32
8	B	252	240	344.42
9	B	155	147	50.35

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.000
O2	0.000	1.795	-0.000
O3	0.000	-1.795	-0.000
H4	-0.507	2.599	0.000
H5	0.507	-2.599	0.000

	Mg1	O2	O3	H4	H5
Mg1		1.7947	1.7947	2.6480	2.6480
O2	1.7947		3.5894	0.9509	4.4228
O3	1.7947	3.5894		4.4228	0.9509
H4	2.6480	0.9509	4.4228		5.2960
H5	2.6480	4.4228	0.9509	5.2960

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

using model chemistry: mPW1PW91/6-31+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	-351.762235
Energy at 298.15K
HF Energy	-351.762235
Nuclear repulsion energy	82.389836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4130	3931	0.00
2	Σ_g	602	573	0.00
3	Σ_u	4129	3930	233.87
4	Σ_u	901	857	216.27
5	Π_g	176i	168i	0.00
5	Π_g	176i	168i	0.00
6	Π_u	170	162	31.58
6	Π_u	170	162	31.58
7	Π_u	148i	141i	333.46
7	Π_u	148i	141i	333.46

	Mg1	O2	O3	H4	H5
Mg1		1.7743	1.7743	2.7219	2.7219
O2	1.7743		3.5485	0.9476	4.4961
O3	1.7743	3.5485		4.4961	0.9476
H4	2.7219	0.9476	4.4961		5.4438
H5	2.7219	4.4961	0.9476	5.4438

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	147.750		Mg1	O3	H5	147.750
O2	Mg1	O3	179.999

Number	Element	Mulliken
1	Mg	1.187
2	O	-0.953
3	O	-0.953
4	H	0.359
5	H	0.359

	x	y	z
x	3.129	0.316	0.000
y	0.316	4.648	0.000
z	0.000	0.000	3.285

<r²>	78.845
(<r²>)^1/2	8.879

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

using model chemistry: mPW1PW91/6-31+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)