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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	-166.602211
Energy at 298.15K
HF Energy	-166.602211
Nuclear repulsion energy	49.083164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4018	4018	50.33
2	A₁	752	752	4.70
3	A₁	539	539	191.57
4	A₁	299	299	7.67
5	A₂	186i	186i	0.00
6	B₁	341	341	55.26
7	B₂	4015	4015	195.03
8	B₂	1538	1538	431.44
9	B₂	445	445	261.75

Atom	y (Å)	z (Å)
Be1	0.000	-0.009
O2	1.418	0.073
O3	-1.418	0.073
H4	2.122	-0.567
H5	-2.122	-0.567

	Be1	O2	O3	H4	H5
Be1		1.4209	1.4209	2.1940	2.1940
O2	1.4209		2.8369	0.9511	3.5978
O3	1.4209	2.8369		3.5978	0.9511
H4	2.1940	0.9511	3.5978		4.2440
H5	2.1940	3.5978	0.9511	4.2440

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

using model chemistry: B3LYPultrafine/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	-166.602793
Energy at 298.15K	-166.604201
HF Energy	-166.602793
Nuclear repulsion energy	49.041183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4001	4001	23.99
2	A	747	747	1.56
3	A	535	535	91.45
4	A	314	314	32.96
5	A	192	192	137.62
6	B	3999	3999	203.06
7	B	1535	1535	421.26
8	B	531	531	342.73
9	B	308	308	64.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.002
O2	0.000	1.422	-0.051
O3	0.000	-1.422	-0.051
H4	0.529	2.073	0.401
H5	-0.529	-2.073	0.401

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1763	2.1763
O2	1.4231		2.8444	0.9522	3.5637
O3	1.4231	2.8444		3.5637	0.9522
H4	2.1763	0.9522	3.5637		4.2790
H5	2.1763	3.5637	0.9522	4.2790

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.371		Be1	O3	H5	134.371
O2	Be1	O3	173.335

Number	Element	Mulliken
1	Be	-0.164
2	O	-0.127
3	O	-0.127
4	H	0.209
5	H	0.209

	x	y	z	Total
	0.000	0.000	-2.270	2.270
CHELPG
AIM
ESP

<r²>	51.685
(<r²>)^1/2	7.189

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

using model chemistry: B3LYPultrafine/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)