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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	-350.376709
Energy at 298.15K	-350.378089
HF Energy	-350.376709
Nuclear repulsion energy	82.789912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3860	6.92
2	A	618	608	4.19
3	A	296	291	37.67
4	A	163	161	28.47
5	A	71	70	141.48
6	B	3923	3860	149.75
7	B	935	920	93.91
8	B	294	290	203.20
9	B	161	159	34.42

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.005
O2	0.000	1.769	-0.041
O3	0.000	-1.769	-0.041
H4	0.521	2.502	0.296
H5	-0.521	-2.502	0.296

	Mg1	O2	O3	H4	H5
Mg1		1.7701	1.7701	2.5724	2.5724
O2	1.7701		3.5389	0.9602	4.3165
O3	1.7701	3.5389		4.3165	0.9602
H4	2.5724	0.9602	4.3165		5.1117
H5	2.5724	4.3165	0.9602	5.1117

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

using model chemistry: LSDA/6-31G(2df,p)

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	-350.375696
Energy at 298.15K
HF Energy	-350.375696
Nuclear repulsion energy	83.832123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3991	3927	0.00
2	Σ_g	634	624	0.00
3	Σ_u	3991	3927	243.10
4	Σ_u	985	969	136.76
5	Π_g	183i	180i	0.00
5	Π_g	183i	180i	0.00
6	Π_u	175	172	15.70
6	Π_u	175	172	15.70
7	Π_u	152i	149i	213.44
7	Π_u	152i	149i	213.44

	Mg1	O2	O3	H4	H5
Mg1		1.7370	1.7370	2.6923	2.6923
O2	1.7370		3.4740	0.9554	4.4293
O3	1.7370	3.4740		4.4293	0.9554
H4	2.6923	0.9554	4.4293		5.3847
H5	2.6923	4.4293	0.9554	5.3847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	138.906		Mg1	O3	H5	138.906
O2	Mg1	O3	176.998

Number	Element	Mulliken
1	Mg	0.364
2	O	-0.490
3	O	-0.490
4	H	0.308
5	H	0.308

	x	y	z	Total
	0.000	0.000	1.025	1.025
CHELPG
AIM
ESP

	x	y	z
x	4.144	-0.224	0.000
y	-0.224	4.731	0.000
z	0.000	0.000	4.228

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

using model chemistry: LSDA/6-31G(2df,p)

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)