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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	-165.635888
Energy at 298.15K	-165.637354
HF Energy	-165.635888
Nuclear repulsion energy	49.247229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4214	3786	39.39
2	A	766	689	4.04
3	A	570	512	131.94
4	A	321	288	76.21
5	A	205	184	155.46
6	B	4211	3784	193.07
7	B	1592	1430	438.23
8	B	570	512	455.98
9	B	304	273	125.99

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.044
O2	0.000	1.422	0.044
O3	0.000	-1.422	0.044
H4	-0.557	2.002	-0.445
H5	0.557	-2.002	-0.445

	Be1	O2	O3	H4	H5
Be1		1.4220	1.4220	2.1347	2.1347
O2	1.4220		2.8440	0.9413	3.5031
O3	1.4220	2.8440		3.5031	0.9413
H4	2.1347	0.9413	3.5031		4.1558
H5	2.1347	3.5031	0.9413	4.1558

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

using model chemistry: HF/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-165.635905
Energy at 298.15K	-165.637358
HF Energy	-165.635905
Nuclear repulsion energy	49.255110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4217	3789	38.91
2	A	766	689	2.81
3	A	566	508	144.23
4	A	318	285	65.60
5	A	202	182	155.97
6	B	4214	3787	195.61
7	B	1594	1433	439.09
8	B	563	505	448.25
9	B	305	274	119.02

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.031
O2	0.000	1.421	-0.047
O3	0.000	-1.421	-0.047
H4	0.546	2.013	0.441
H5	-0.546	-2.013	0.441

	Be1	O2	O3	H4	H5
Be1		1.4214	1.4214	2.1380	2.1380
O2	1.4214		2.8427	0.9411	3.5111
O3	1.4214	2.8427		3.5111	0.9411
H4	2.1380	0.9411	3.5111		4.1704
H5	2.1380	3.5111	0.9411	4.1704

	hartrees
Energy at 0K	-165.630888
Energy at 298.15K
HF Energy	-165.630888
Nuclear repulsion energy	49.848254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4402	3956	0.00
2	Σ_g	820	737	0.00
3	Σ_u	4397	3951	494.20
4	Σ_u	1689	1518	611.67
5	Π_g	330i	296i	0.00
5	Π_g	330i	296i	0.00
6	Π_u	370	332	42.06
6	Π_u	370	332	42.06
7	Π_u	330i	297i	443.55
7	Π_u	330i	297i	443.55

	Be1	O2	O3	H4	H5
Be1		1.3908	1.3908	2.3209	2.3209
O2	1.3908		2.7816	0.9301	3.7117
O3	1.3908	2.7816		3.7117	0.9301
H4	2.3209	0.9301	3.7117		4.6419
H5	2.3209	3.7117	0.9301	4.6419

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.018		Be1	O3	H5	128.018
O2	Be1	O3	180.000

Number	Element	Mulliken
1	Be	0.509
2	O	-0.701
3	O	-0.701
4	H	0.447
5	H	0.447

	x	y	z	Total
	0.000	0.000	-1.780	1.780
CHELPG
AIM
ESP

	x	y	z
x	1.750	-0.198	0.000
y	-0.198	2.869	0.000
z	0.000	0.000	1.722

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

using model chemistry: HF/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)