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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	-166.381296
Energy at 298.15K
HF Energy	-166.381296
Nuclear repulsion energy	48.609739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3918	3874	37.81
2	A₁	730	722	3.84
3	A₁	529	523	228.23
4	A₁	324	320	0.62
5	A₂	205i	202i	0.00
6	B₁	371	367	39.57
7	B₂	3915	3871	190.84
8	B₂	1544	1527	405.24
9	B₂	414	410	283.88

Atom	y (Å)	z (Å)
Be1	0.000	-0.013
O2	1.432	0.074
O3	-1.432	0.074
H4	2.144	-0.569
H5	-2.144	-0.569

	Be1	O2	O3	H4	H5
Be1		1.4349	1.4349	2.2154	2.2154
O2	1.4349		2.8645	0.9599	3.6341
O3	1.4349	2.8645		3.6341	0.9599
H4	2.2154	0.9599	3.6341		4.2888
H5	2.2154	3.6341	0.9599	4.2888

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

using model chemistry: PBEPBE/TZVP

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	-166.381980
Energy at 298.15K	-166.383445
HF Energy	-166.381980
Nuclear repulsion energy	48.568166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3853	18.35
2	A	725	717	1.05
3	A	527	521	115.52
4	A	339	336	12.38
5	A	205	203	167.10
6	B	3895	3852	184.32
7	B	1540	1523	393.41
8	B	521	516	368.41
9	B	333	329	69.50

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.005
O2	0.000	1.436	-0.052
O3	0.000	-1.436	-0.052
H4	0.534	2.090	0.408
H5	-0.534	-2.090	0.408

	Be1	O2	O3	H4	H5
Be1		1.4373	1.4373	2.1945	2.1945
O2	1.4373		2.8724	0.9612	3.5961
O3	1.4373	2.8724		3.5961	0.9612
H4	2.1945	0.9612	3.5961		4.3146
H5	2.1945	3.5961	0.9612	4.3146

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.407		Be1	O3	H5	134.407
O2	Be1	O3	173.028

Number	Element	Mulliken
1	Be	0.537
2	O	-0.565
3	O	-0.565
4	H	0.297
5	H	0.297

	x	y	z	Total
	0.000	0.000	-2.513	2.513
CHELPG
AIM
ESP

<r²>	52.395
(<r²>)^1/2	7.238

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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