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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.392586
Energy at 298.15K
HF Energy	-166.392586
Nuclear repulsion energy	49.097210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4049	3888	68.21
2	A₁	754	724	8.04
3	A₁	576	553	158.63
4	A₁	318	306	7.18
5	A₂	205i	197i	0.00
6	B₁	379	364	92.25
7	B₂	4046	3886	154.19
8	B₂	1551	1490	353.27
9	B₂	448	430	301.50

Atom	y (Å)	z (Å)
Be1	0.000	0.033
O2	1.422	0.072
O3	-1.422	0.072
H4	2.052	-0.640
H5	-2.052	-0.640

	Be1	O2	O3	H4	H5
Be1		1.4227	1.4227	2.1594	2.1594
O2	1.4227		2.8442	0.9506	3.5463
O3	1.4227	2.8442		3.5463	0.9506
H4	2.1594	0.9506	3.5463		4.1039
H5	2.1594	3.5463	0.9506	4.1039

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-166.393204
Energy at 298.15K	-166.394749
HF Energy	-166.393204
Nuclear repulsion energy	49.074409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4031	3872	42.36
2	A	749	719	3.68
3	A	570	548	105.81
4	A	330	317	29.05
5	A	233	224	103.69
6	B	4029	3870	164.44
7	B	1549	1487	347.04
8	B	545	524	326.10
9	B	328	315	101.62

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.424	-0.055
O3	0.000	-1.424	-0.055
H4	0.488	2.012	0.512
H5	-0.488	-2.012	0.512

	Be1	O2	O3	H4	H5
Be1		1.4244	1.4244	2.1416	2.1416
O2	1.4244		2.8485	0.9517	3.5171
O3	1.4244	2.8485		3.5171	0.9517
H4	2.1416	0.9517	3.5171		4.1414
H5	2.1416	3.5171	0.9517	4.1414

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.921		Be1	O3	H5	129.921
O2	Be1	O3	176.847

Number	Element	Mulliken
1	Be	0.387
2	O	-0.466
3	O	-0.466
4	H	0.273
5	H	0.273

	x	y	z	Total
	0.000	0.000	-2.503	2.503
CHELPG
AIM
ESP

<r²>	51.218
(<r²>)^1/2	7.157

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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