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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	-34.356134
Energy at 298.15K
HF Energy	-34.356134
Nuclear repulsion energy	24.917954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3925	3790	47.10
2	A₁	717	692	0.90
3	A₁	634	612	142.84
4	A₁	282	273	15.09
5	A₂	238i	230i	0.00
6	B₁	339	328	73.20
7	B₂	3923	3789	104.23
8	B₂	1504	1452	339.44
9	B₂	510	492	310.64

Atom	y (Å)	z (Å)
Be1	0.000	0.011
O2	1.438	0.083
O3	-1.438	0.083
H4	2.029	-0.682
H5	-2.029	-0.682

	Be1	O2	O3	H4	H5
Be1		1.4399	1.4399	2.1444	2.1444
O2	1.4399		2.8761	0.9668	3.5508
O3	1.4399	2.8761		3.5508	0.9668
H4	2.1444	0.9668	3.5508		4.0588
H5	2.1444	3.5508	0.9668	4.0588

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

using model chemistry: B3LYP/CEP-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	-34.357240
Energy at 298.15K	-34.358738
HF Energy	-34.357240
Nuclear repulsion energy	24.925757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3772	22.10
2	A	714	690	0.02
3	A	626	605	68.39
4	A	304	294	59.42
5	A	218	210	134.54
6	B	3905	3771	115.51
7	B	1505	1454	328.91
8	B	626	605	335.42
9	B	295	285	89.20

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.013
O2	0.000	1.440	-0.057
O3	0.000	-1.440	-0.057
H4	0.605	1.974	0.478
H5	-0.605	-1.974	0.478

	Be1	O2	O3	H4	H5
Be1		1.4407	1.4407	2.1221	2.1221
O2	1.4407		2.8800	0.9681	3.5081
O3	1.4407	2.8800		3.5081	0.9681
H4	2.1221	0.9681	3.5081		4.1290
H5	2.1221	3.5081	0.9681	4.1290

	hartrees
Energy at 0K	-34.347475
Energy at 298.15K
HF Energy	-34.347475
Nuclear repulsion energy	25.075214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4106	3965	0.00
2	Σ_g	762	736	0.00
3	Σ_u	4102	3961	438.16
4	Σ_u	1592	1538	528.23
5	Π_g	432i	418i	0.00
5	Π_g	432i	418i	0.00
6	Π_u	332	320	12.47
6	Π_u	332	320	12.47
7	Π_u	453i	437i	423.47
7	Π_u	453i	437i	423.47

	Be1	O2	O3	H4	H5
Be1		1.4113	1.4113	2.3676	2.3676
O2	1.4113		2.8225	0.9563	3.7788
O3	1.4113	2.8225		3.7788	0.9563
H4	2.3676	0.9563	3.7788		4.7351
H5	2.3676	3.7788	0.9563	4.7351

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.842		Be1	O3	H5	124.842
O2	Be1	O3	174.269

Number	Element	Mulliken
1	Be	0.020
2	O	-0.378
3	O	-0.378
4	H	0.368
5	H	0.368

	x	y	z	Total
	0.000	0.000	-2.805	2.805
CHELPG
AIM
ESP

<r²>	43.757
(<r²>)^1/2	6.615

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

using model chemistry: B3LYP/CEP-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)