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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	-166.521450
Energy at 298.15K
HF Energy	-166.521450
Nuclear repulsion energy	49.082328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4043	3870	52.41
2	A₁	749	717	5.98
3	A₁	556	532	180.52
4	A₁	295	283	10.19
5	A₂	179i	171i	0.00
6	B₁	339	325	60.85
7	B₂	4041	3868	182.08
8	B₂	1535	1470	420.24
9	B₂	463	443	264.98

Atom	y (Å)	z (Å)
Be1	0.000	-0.004
O2	1.420	0.074
O3	-1.420	0.074
H4	2.103	-0.586
H5	-2.103	-0.586

	Be1	O2	O3	H4	H5
Be1		1.4221	1.4221	2.1816	2.1816
O2	1.4221		2.8399	0.9499	3.5839
O3	1.4221	2.8399		3.5839	0.9499
H4	2.1816	0.9499	3.5839		4.2051
H5	2.1816	3.5839	0.9499	4.2051

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-166.522018
Energy at 298.15K	-166.523426
HF Energy	-166.522018
Nuclear repulsion energy	49.056794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3856	24.86
2	A	745	714	1.80
3	A	547	524	90.64
4	A	311	298	35.60
5	A	186	178	130.14
6	B	4027	3855	195.21
7	B	1534	1469	412.74
8	B	542	519	338.15
9	B	305	292	65.61

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.423	-0.052
O3	0.000	-1.423	-0.052
H4	0.532	2.060	0.411
H5	-0.532	-2.060	0.411

	Be1	O2	O3	H4	H5
Be1		1.4237	1.4237	2.1670	2.1670
O2	1.4237		2.8454	0.9508	3.5536
O3	1.4237	2.8454		3.5536	0.9508
H4	2.1670	0.9508	3.5536		4.2558
H5	2.1670	3.5536	0.9508	4.2558

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.776		Be1	O3	H5	132.776
O2	Be1	O3	173.671

Number	Element	Mulliken
1	Be	-0.110
2	O	-0.139
3	O	-0.139
4	H	0.194
5	H	0.194

	x	y	z	Total
	0.000	0.000	-2.289	2.289
CHELPG
AIM
ESP

<r²>	51.573
(<r²>)^1/2	7.181

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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