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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	-349.556757
Energy at 298.15K	-349.557950
HF Energy	-349.556757
Nuclear repulsion energy	82.837784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3438	0.12
2	A	659	628	9.07
3	A	212	202	37.70
4	A	167	159	9.00
5	A	100	95	173.68
6	B	3607	3440	37.00
7	B	983	937	46.83
8	B	193	184	159.64
9	B	148	141	113.30

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.002
O2	0.000	1.759	0.038
O3	0.000	-1.759	0.038
H4	-0.438	2.569	-0.315
H5	0.438	-2.569	-0.315

	Mg1	O2	O3	H4	H5
Mg1		1.7594	1.7594	2.6255	2.6255
O2	1.7594		3.5181	0.9863	4.3647
O3	1.7594	3.5181		4.3647	0.9863
H4	2.6255	0.9863	4.3647		5.2125
H5	2.6255	4.3647	0.9863	5.2125

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

using model chemistry: PBEPBE/3-21G*

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	-349.556360
Energy at 298.15K
HF Energy	-349.556360
Nuclear repulsion energy	83.765537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3675	3504	0.00
2	Σ_g	675	644	0.00
3	Σ_u	3677	3506	81.45
4	Σ_u	1017	969	71.90
5	Π_g	143i	136i	0.00
5	Π_g	143i	136i	0.00
6	Π_u	182	173	15.79
6	Π_u	182	173	15.79
7	Π_u	136i	129i	248.39
7	Π_u	136i	129i	248.39

	Mg1	O2	O3	H4	H5
Mg1		1.7321	1.7321	2.7117	2.7117
O2	1.7321		3.4641	0.9796	4.4437
O3	1.7321	3.4641		4.4437	0.9796
H4	2.7117	0.9796	4.4437		5.4234
H5	2.7117	4.4437	0.9796	5.4234

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	144.489		Mg1	O3	H5	144.489
O2	Mg1	O3	177.673

Number	Element	Mulliken
1	Mg	0.559
2	O	-0.623
3	O	-0.623
4	H	0.343
5	H	0.343

	x	y	z	Total
	0.000	0.000	-1.124	1.124
CHELPG
AIM
ESP

	x	y	z
x	3.581	0.116	0.000
y	0.116	5.028	0.000
z	0.000	0.000	3.615

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

using model chemistry: PBEPBE/3-21G*

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)