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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.007360
Energy at 298.15K
HF Energy	-164.743317
Nuclear repulsion energy	48.601319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3825	3651	25.45
2	A₁	818	781	25.06
3	A₁	496	473	249.43
4	A₁	263	251	3.33
5	A₂	179i	171i	0.00
6	B₁	294	280	120.24
7	B₂	3823	3649	183.75
8	B₂	1705	1628	257.63
9	B₂	326	311	389.33

Atom	y (Å)	z (Å)
Be1	0.000	0.049
O2	1.429	0.058
O3	-1.429	0.058
H4	2.172	-0.565
H5	-2.172	-0.565

	Be1	O2	O3	H4	H5
Be1		1.4286	1.4286	2.2570	2.2570
O2	1.4286		2.8572	0.9701	3.6541
O3	1.4286	2.8572		3.6541	0.9701
H4	2.2570	0.9701	3.6541		4.3440
H5	2.2570	3.6541	0.9701	4.3440

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C2V)

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	-165.007617
Energy at 298.15K	-165.008865
HF Energy	-164.743100
Nuclear repulsion energy	48.527447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3629	19.87
2	A	813	776	19.70
3	A	495	472	210.56
4	A	261	249	20.39
5	A	227	217	57.92
6	B	3800	3627	165.46
7	B	1697	1620	252.00
8	B	432	413	450.37
9	B	263	251	137.57

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.061
O2	0.000	1.432	-0.050
O3	0.000	-1.432	-0.050
H4	0.358	2.131	0.522
H5	-0.358	-2.131	0.522

	Be1	O2	O3	H4	H5
Be1		1.4323	1.4323	2.2386	2.2386
O2	1.4323		2.8645	0.9719	3.6271
O3	1.4323	2.8645		3.6271	0.9719
H4	2.2386	0.9719	3.6271		4.3227
H5	2.2386	3.6271	0.9719	4.3227

	hartrees
Energy at 0K	-165.004774
Energy at 298.15K
HF Energy	-164.743995
Nuclear repulsion energy	49.090254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3945	3766	0.00
2	Σ_g	841	803	0.00
3	Σ_u	3942	3762	406.23
4	Σ_u	1769	1689	350.89
5	Π_g	267i	255i	0.00
5	Π_g	267i	255i	0.00
6	Π_u	281	268	17.05
6	Π_u	281	268	17.05
7	Π_u	337i	321i	535.87
7	Π_u	337i	321i	535.87

	Be1	O2	O3	H4	H5
Be1		1.4059	1.4059	2.3667	2.3667
O2	1.4059		2.8119	0.9608	3.7727
O3	1.4059	2.8119		3.7727	0.9608
H4	2.3667	0.9608	3.7727		4.7335
H5	2.3667	3.7727	0.9608	4.7335

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	139.631		Be1	O3	H5	139.631
O2	Be1	O3	179.224

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.373		Be1	O3	H5	136.373
O2	Be1	O3	179.131

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)