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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	-347.103096
Energy at 298.15K	-347.105241
HF Energy	-347.103096
Nuclear repulsion energy	83.093501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3248	95.69
2	A	917	810	1.28
3	A	682	602	0.05
4	A	159	140	9.72
5	A	141	124	88.56
6	B	3678	3248	121.91
7	B	1044	922	78.92
8	B	914	807	72.01
9	B	153	135	61.01

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	0.005
O2	0.000	1.772	0.073
O3	0.000	-1.772	0.073
H4	-0.722	2.012	-0.614
H5	0.722	-2.012	-0.614

	Mg1	O2	O3	H4	H5
Mg1		1.7737	1.7737	2.2253	2.2253
O2	1.7737		3.5448	1.0247	3.9135
O3	1.7737	3.5448		3.9135	1.0247
H4	2.2253	1.0247	3.9135		4.2754
H5	2.2253	3.9135	1.0247	4.2754

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

using model chemistry: B1B95/STO-3G

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	-347.046719
Energy at 298.15K
HF Energy	-347.046719
Nuclear repulsion energy	87.262022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4051	3577	0.00
2	Σ_g	805	711	0.00
3	Σ_u	4049	3575	30.58
4	Σ_u	1217	1075	224.02
5	Π_g	720i	636i	0.00
5	Π_g	720i	636i	0.00
6	Π_u	175	155	30.02
6	Π_u	175	155	30.02
7	Π_u	686i	606i	158.08
7	Π_u	686i	606i	158.08

	Mg1	O2	O3	H4	H5
Mg1		1.6515	1.6515	2.6366	2.6366
O2	1.6515		3.3029	0.9852	4.2881
O3	1.6515	3.3029		4.2881	0.9852
H4	2.6366	0.9852	4.2881		5.2733
H5	2.6366	4.2881	0.9852	5.2733

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Mg1	O2	H4	102.004		Mg1	O3	H5	102.004
O2	Mg1	O3	175.570

Number	Element	Mulliken
1	Mg	0.777
2	O	-0.464
3	O	-0.464
4	H	0.076
5	H	0.076

	x	y	z	Total
	0.000	0.000	-1.328	1.328
CHELPG
AIM
ESP

	x	y	z
x	1.198	-0.460	0.000
y	-0.460	3.291	0.000
z	0.000	0.000	1.120

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

using model chemistry: B1B95/STO-3G

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)