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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	-166.334204
Energy at 298.15K
HF Energy	-166.334204
Nuclear repulsion energy	48.883150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3897	3857	44.34
2	A₁	743	736	9.12
3	A₁	597	590	115.43
4	A₁	305	302	6.47
5	A₂	232i	230i	0.00
6	B₁	344	340	40.41
7	B₂	3895	3855	130.83
8	B₂	1539	1524	274.81
9	B₂	485	480	279.87

Atom	y (Å)	z (Å)
Be1	0.000	0.002
O2	1.426	0.081
O3	-1.426	0.081
H4	2.046	-0.653
H5	-2.046	-0.653

	Be1	O2	O3	H4	H5
Be1		1.4284	1.4284	2.1479	2.1479
O2	1.4284		2.8524	0.9606	3.5486
O3	1.4284	2.8524		3.5486	0.9606
H4	2.1479	0.9606	3.5486		4.0912
H5	2.1479	3.5486	0.9606	4.0912

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-166.335220
Energy at 298.15K	-166.336755
HF Energy	-166.335220
Nuclear repulsion energy	48.853103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3833	24.34
2	A	738	730	3.42
3	A	592	586	61.54
4	A	313	310	24.61
5	A	234	232	95.75
6	B	3871	3832	133.78
7	B	1537	1521	265.74
8	B	583	577	299.77
9	B	313	309	64.31

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.430	-0.058
O3	0.000	-1.430	-0.058
H4	0.557	1.991	0.489
H5	-0.557	-1.991	0.489

	Be1	O2	O3	H4	H5
Be1		1.4304	1.4304	2.1277	2.1277
O2	1.4304		2.8592	0.9621	3.5090
O3	1.4304	2.8592		3.5090	0.9621
H4	2.1277	0.9621	3.5090		4.1357
H5	2.1277	3.5090	0.9621	4.1357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.961		Be1	O3	H5	126.961
O2	Be1	O3	173.627

Number	Element	Mulliken
1	Be	-0.227
2	O	-0.185
3	O	-0.185
4	H	0.298
5	H	0.298

	x	y	z	Total
	0.000	0.000	-2.323	2.323
CHELPG
AIM
ESP

<r²>	51.255
(<r²>)^1/2	7.159

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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