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

	hartrees
Energy at 0K	-166.422884
Energy at 298.15K
HF Energy	-166.422884
Nuclear repulsion energy	49.420294

	hartrees
Energy at 0K	-166.422889
Energy at 298.15K	-166.423716
HF Energy	-166.422889
Nuclear repulsion energy	49.409239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4158	4158	0.00
2	A	795	795	0.00
3	A	414	414	152.25
4	A	213	213	480.31
5	A	204	204	0.00
6	B	4156	4156	366.48
7	B	1712	1712	441.34
8	B	273	273	1.24
9	B	212	212	454.03

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.000
O2	0.000	1.401	-0.000
O3	0.000	-1.401	-0.000
H4	0.001	2.345	0.000
H5	-0.001	-2.345	0.000

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

using model chemistry: wB97X-D/6-31G

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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	Be1	O2	O3	H4	H5
Be1		1.4008	1.4008	2.3451	2.3451
O2	1.4008		2.8017	0.9443	3.7460
O3	1.4008	2.8017		3.7460	0.9443
H4	2.3451	0.9443	3.7460		4.6903
H5	2.3451	3.7460	0.9443	4.6903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4158	4158	0.00
2	Σ_g	795	795	0.00
3	Σ_u	4156	4156	366.48
4	Σ_u	1712	1712	441.35
5	Π_g	205	205	0.00
5	Π_g	205	205	0.00
6	Π_u	414	414	152.19
6	Π_u	414	414	152.19
7	Π_u	213	213	480.37
7	Π_u	213	213	480.37

	Be1	O2	O3	H4	H5
Be1		1.4009	1.4009	2.3452	2.3452
O2	1.4009		2.8018	0.9443	3.7461
O3	1.4009	2.8018		3.7461	0.9443
H4	2.3452	0.9443	3.7461		4.6904
H5	2.3452	3.7461	0.9443	4.6904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	179.951		Be1	O3	H5	179.951
O2	Be1	O3	179.957

Number	Element	Mulliken
1	Be	0.704
2	O	-0.755
3	O	-0.755
4	H	0.403
5	H	0.403

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

<r²>	50.728
(<r²>)^1/2	7.122

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

using model chemistry: wB97X-D/6-31G

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)