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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	-166.334196
Energy at 298.15K
HF Energy	-166.334196
Nuclear repulsion energy	48.879757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3896	3856	44.58
2	A₁	743	736	9.15
3	A₁	597	591	114.62
4	A₁	301	298	6.33
5	A₂	233i	231i	0.00
6	B₁	344	341	41.08
7	B₂	3894	3853	129.75
8	B₂	1540	1524	274.45
9	B₂	483	479	280.28

Atom	y (Å)	z (Å)
Be1	0.000	0.003
O2	1.426	0.081
O3	-1.426	0.081
H4	2.043	-0.655
H5	-2.043	-0.655

	Be1	O2	O3	H4	H5
Be1		1.4286	1.4286	2.1466	2.1466
O2	1.4286		2.8529	0.9607	3.5470
O3	1.4286	2.8529		3.5470	0.9607
H4	2.1466	0.9607	3.5470		4.0863
H5	2.1466	3.5470	0.9607	4.0863

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

using model chemistry: PBEPBEultrafine/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	-166.335215
Energy at 298.15K	-166.336766
HF Energy	-166.335215
Nuclear repulsion energy	48.852987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3835	24.33
2	A	738	730	3.41
3	A	595	589	61.34
4	A	313	310	24.92
5	A	244	241	95.57
6	B	3873	3834	133.73
7	B	1538	1522	265.92
8	B	585	579	300.03
9	B	312	309	63.67

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.011
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	2.1276	2.1276
O2	1.4304		2.8592	0.9621	3.5091
O3	1.4304	2.8592		3.5091	0.9621
H4	2.1276	0.9621	3.5091		4.1357
H5	2.1276	3.5091	0.9621	4.1357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.796		Be1	O3	H5	126.796
O2	Be1	O3	173.716

Number	Element	Mulliken
1	Be	-0.226
2	O	-0.185
3	O	-0.185
4	H	0.298
5	H	0.298

	x	y	z	Total
	0.000	0.000	-2.325	2.325
CHELPG
AIM
ESP

<r²>	51.259
(<r²>)^1/2	7.160

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

using model chemistry: PBEPBEultrafine/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)