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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	-164.149672
Energy at 298.15K
HF Energy	-164.149672
Nuclear repulsion energy	49.318683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3827	3541	11.92
2	A₁	869	804	13.96
3	A₁	528	489	79.62
4	A₁	289	268	2.83
5	A₂	376i	347i	0.00
6	B₁	332	307	24.79
7	B₂	3823	3537	6.91
8	B₂	1731	1601	128.06
9	B₂	312	288	281.26

Atom	y (Å)	z (Å)
Be1	0.000	-0.174
O2	1.371	0.104
O3	-1.371	0.104
H4	2.190	-0.486
H5	-2.190	-0.486

	Be1	O2	O3	H4	H5
Be1		1.3993	1.3993	2.2124	2.2124
O2	1.3993		2.7429	1.0093	3.6102
O3	1.3993	2.7429		3.6102	1.0093
H4	2.2124	1.0093	3.6102		4.3804
H5	2.2124	3.6102	1.0093	4.3804

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

using model chemistry: BLYP/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	-164.152629
Energy at 298.15K	-164.154126
HF Energy	-164.152629
Nuclear repulsion energy	48.917738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3462	7.96
2	A	839	776	9.06
3	A	599	554	32.98
4	A	453	419	51.98
5	A	269	249	0.15
6	B	3749	3468	4.85
7	B	1697	1570	109.78
8	B	545	504	284.10
9	B	293	271	38.79

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.119
O2	0.000	1.397	-0.084
O3	0.000	-1.397	-0.084
H4	0.576	2.052	0.437
H5	-0.576	-2.052	0.437

	Be1	O2	O3	H4	H5
Be1		1.4123	1.4123	2.1546	2.1546
O2	1.4123		2.7950	1.0157	3.5356
O3	1.4123	2.7950		3.5356	1.0157
H4	2.1546	1.0157	3.5356		4.2621
H5	2.1546	3.5356	1.0157	4.2621

	hartrees
Energy at 0K	-164.142922
Energy at 298.15K
HF Energy	-164.142922
Nuclear repulsion energy	50.227222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3990	3691	0.00
2	Σ_g	906	838	0.00
3	Σ_u	3986	3688	85.14
4	Σ_u	1940	1795	244.12
5	Π_g	386i	357i	0.00
5	Π_g	386i	357i	0.00
6	Π_u	316	293	17.97
6	Π_u	316	293	17.97
7	Π_u	446i	413i	141.21
7	Π_u	446i	413i	141.21

	Be1	O2	O3	H4	H5
Be1		1.3540	1.3540	2.3493	2.3493
O2	1.3540		2.7080	0.9953	3.7033
O3	1.3540	2.7080		3.7033	0.9953
H4	2.3493	0.9953	3.7033		4.6986
H5	2.3493	3.7033	0.9953	4.6986

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.762		Be1	O3	H5	132.762
O2	Be1	O3	157.098

Number	Element	Mulliken
1	Be	0.143
2	O	-0.284
3	O	-0.284
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-1.721	1.721
CHELPG
AIM
ESP

<r²>	48.236
(<r²>)^1/2	6.945

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

using model chemistry: BLYP/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)