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

	hartrees
Energy at 0K	-164.744994
Energy at 298.15K	-164.745510
HF Energy	-164.744994
Nuclear repulsion energy	49.332454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4168	3762	28.69
2	A₁	850	768	9.88
3	A₁	378	341	345.28
4	A₁	186	168	208.77
5	A₂	49	45	0.00
6	B₁	335	303	212.85
7	B₂	4165	3760	303.36
8	B₂	1776	1603	405.55
9	B₂	166	150	179.46

Atom	y (Å)	z (Å)
Be1	0.000	0.032
O2	1.406	0.034
O3	-1.406	0.034
H4	2.275	-0.338
H5	-2.275	-0.338

	Be1	O2	O3	H4	H5
Be1		1.4057	1.4057	2.3052	2.3052
O2	1.4057		2.8114	0.9458	3.6998
O3	1.4057	2.8114		3.6998	0.9458
H4	2.3052	0.9458	3.6998		4.5507
H5	2.3052	3.6998	0.9458	4.5507

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

using model chemistry: HF/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	-164.744993
Energy at 298.15K
HF Energy	-164.744993
Nuclear repulsion energy	49.320983

	hartrees
Energy at 0K	-164.744786
Energy at 298.15K
HF Energy	-164.744786
Nuclear repulsion energy	49.503812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4210	3800	0.00
2	Σ_g	859	775	0.00
3	Σ_u	4207	3797	403.14
4	Σ_u	1796	1621	446.44
5	Π_g	64i	58i	0.00
5	Π_g	64i	58i	0.00
6	Π_u	330	298	144.65
6	Π_u	330	298	144.65
7	Π_u	150i	136i	558.09
7	Π_u	150i	136i	558.09

	Be1	O2	O3	H4	H5
Be1		1.3980	1.3980	2.3409	2.3409
O2	1.3980		2.7960	0.9429	3.7389
O3	1.3980	2.7960		3.7389	0.9429
H4	2.3409	0.9429	3.7389		4.6818
H5	2.3409	3.7389	0.9429	4.6818

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	156.776		Be1	O3	H5	156.776
O2	Be1	O3	179.846

Number	Element	Mulliken
1	Be	0.834
2	O	-0.832
3	O	-0.832
4	H	0.415
5	H	0.415

	x	y	z	Total
	0.000	0.000	-1.708	1.708
CHELPG
AIM
ESP

<r²>	50.679
(<r²>)^1/2	7.119

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

using model chemistry: HF/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)