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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	-166.423783
Energy at 298.15K
HF Energy	-166.423783
Nuclear repulsion energy	48.555153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3919	3919	36.87
2	A₁	721	721	9.11
3	A₁	598	598	143.27
4	A₁	272	272	7.26
5	A₂	232i	232i	0.00
6	B₁	319	319	50.62
7	B₂	3918	3918	106.47
8	B₂	1506	1506	310.69
9	B₂	478	478	304.10

Atom	y (Å)	z (Å)
Be1	0.000	0.008
O2	1.440	0.081
O3	-1.440	0.081
H4	2.044	-0.664
H5	-2.044	-0.664

	Be1	O2	O3	H4	H5
Be1		1.4416	1.4416	2.1514	2.1514
O2	1.4416		2.8795	0.9592	3.5622
O3	1.4416	2.8795		3.5622	0.9592
H4	2.1514	0.9592	3.5622		4.0872
H5	2.1514	3.5622	0.9592	4.0872

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

using model chemistry: B97D3/6-31G**

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	-166.424728
Energy at 298.15K	-166.426180
HF Energy	-166.424728
Nuclear repulsion energy	48.522774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3893	21.32
2	A	716	716	3.72
3	A	595	595	78.90
4	A	283	283	36.18
5	A	236	236	97.50
6	B	3892	3892	106.10
7	B	1502	1502	301.84
8	B	584	584	330.86
9	B	284	284	75.81

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.021
O2	0.000	1.443	-0.059
O3	0.000	-1.443	-0.059
H4	0.549	1.987	0.512
H5	-0.549	-1.987	0.512

	Be1	O2	O3	H4	H5
Be1		1.4438	1.4438	2.1292	2.1292
O2	1.4438		2.8866	0.9608	3.5206
O3	1.4438	2.8866		3.5206	0.9608
H4	2.1292	0.9608	3.5206		4.1230
H5	2.1292	3.5206	0.9608	4.1230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.116		Be1	O3	H5	126.116
O2	Be1	O3	174.199

Number	Element	Mulliken
1	Be	0.337
2	O	-0.474
3	O	-0.474
4	H	0.305
5	H	0.305

	x	y	z	Total
	0.000	0.000	-2.548	2.548
CHELPG
AIM
ESP

<r²>	51.897
(<r²>)^1/2	7.204

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

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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