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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	-351.002379
Energy at 298.15K	-351.003680
HF Energy	-350.604783
Nuclear repulsion energy	82.574585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4171	3860	2.27
2	A	633	586	5.55
3	A	247	229	83.28
4	A	160	148	41.74
5	A	103	95	271.09
6	B	4169	3858	101.81
7	B	947	876	140.29
8	B	243	225	345.62
9	B	154	142	30.33

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.003
O2	0.000	1.775	-0.027
O3	0.000	-1.775	-0.027
H4	0.343	2.623	0.196
H5	-0.343	-2.623	0.196

	Mg1	O2	O3	H4	H5
Mg1		1.7753	1.7753	2.6520	2.6520
O2	1.7753		3.5501	0.9411	4.4167
O3	1.7753	3.5501		4.4167	0.9411
H4	2.6520	0.9411	4.4167		5.2900
H5	2.6520	4.4167	0.9411	5.2900

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

using model chemistry: CISD/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	-351.001978
Energy at 298.15K
HF Energy	-350.605691
Nuclear repulsion energy	83.069261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4202	3888	0.00
2	Σ_g	635	588	0.00
3	Σ_u	4199	3885	136.07
4	Σ_u	961	889	174.52
5	Π_g	213i	197i	0.00
5	Π_g	213i	197i	0.00
6	Π_u	157	146	25.11
6	Π_u	157	146	25.11
7	Π_u	161i	149i	407.13
7	Π_u	161i	149i	407.13

	Mg1	O2	O3	H4	H5
Mg1		1.7600	1.7600	2.6991	2.6991
O2	1.7600		3.5199	0.9391	4.4591
O3	1.7600	3.5199		4.4591	0.9391
H4	2.6991	0.9391	4.4591		5.3982
H5	2.6991	4.4591	0.9391	5.3982

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	153.715		Mg1	O3	H5	153.715
O2	Mg1	O3	178.060

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: CISD/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)