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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-164.157612
Energy at 298.15K
HF Energy	-164.157612
Nuclear repulsion energy	49.135238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3865	3865	13.44
2	A₁	857	857	17.40
3	A₁	570	570	74.60
4	A₁	280	280	1.30
5	A₂	394i	394i	0.00
6	B₁	322	322	16.60
7	B₂	3861	3861	9.59
8	B₂	1699	1699	122.08
9	B₂	375	375	298.86

Atom	y (Å)	z (Å)
Be1	0.000	-0.168
O2	1.382	0.109
O3	-1.382	0.109
H4	2.151	-0.537
H5	-2.151	-0.537

	Be1	O2	O3	H4	H5
Be1		1.4092	1.4092	2.1824	2.1824
O2	1.4092		2.7633	1.0050	3.5912
O3	1.4092	2.7633		3.5912	1.0050
H4	2.1824	1.0050	3.5912		4.3018
H5	2.1824	3.5912	1.0050	4.3018

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-164.160914
Energy at 298.15K	-164.162468
HF Energy	-164.160914
Nuclear repulsion energy	48.794377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3788	8.27
2	A	836	836	12.12
3	A	642	642	27.21
4	A	455	455	53.74
5	A	269	269	1.12
6	B	3794	3794	6.08
7	B	1679	1679	106.89
8	B	597	597	283.92
9	B	290	290	33.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.110
O2	0.000	1.406	-0.085
O3	0.000	-1.406	-0.085
H4	0.592	2.015	0.464
H5	-0.592	-2.015	0.464

	Be1	O2	O3	H4	H5
Be1		1.4198	1.4198	2.1294	2.1294
O2	1.4198		2.8125	1.0108	3.5150
O3	1.4198	2.8125		3.5150	1.0108
H4	2.1294	1.0108	3.5150		4.1998
H5	2.1294	3.5150	1.0108	4.1998

	hartrees
Energy at 0K	-164.148561
Energy at 298.15K
HF Energy	-164.148561
Nuclear repulsion energy	50.254403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4052	4052	0.00
2	Σ_g	904	904	0.00
3	Σ_u	4049	4049	104.69
4	Σ_u	1936	1936	256.27
5	Π_g	425i	425i	0.00
5	Π_g	425i	425i	0.00
6	Π_u	313	313	12.96
6	Π_u	313	313	12.96
7	Π_u	483i	483i	150.13
7	Π_u	483i	483i	150.13

	Be1	O2	O3	H4	H5
Be1		1.3552	1.3552	2.3442	2.3442
O2	1.3552		2.7104	0.9890	3.6994
O3	1.3552	2.7104		3.6994	0.9890
H4	2.3442	0.9890	3.6994		4.6884
H5	2.3442	3.6994	0.9890	4.6884

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.603		Be1	O3	H5	128.603
O2	Be1	O3	157.304

Number	Element	Mulliken
1	Be	0.185
2	O	-0.306
3	O	-0.306
4	H	0.214
5	H	0.214

	x	y	z	Total
	0.000	0.000	-1.899	1.899
CHELPG
AIM
ESP

<r²>	48.596
(<r²>)^1/2	6.971

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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