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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	-165.602257
Energy at 298.15K
HF Energy	-165.602257
Nuclear repulsion energy	48.795162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3793	3660	24.42
2	A₁	813	784	16.03
3	A₁	458	441	229.87
4	A₁	267	258	9.43
5	A₂	141i	136i	0.00
6	B₁	310	299	108.19
7	B₂	3792	3659	149.27
8	B₂	1701	1642	253.49
9	B₂	305	294	341.45

Atom	y (Å)	z (Å)
Be1	0.000	0.052
O2	1.421	0.057
O3	-1.421	0.057
H4	2.175	-0.556
H5	-2.175	-0.556

	Be1	O2	O3	H4	H5
Be1		1.4207	1.4207	2.2578	2.2578
O2	1.4207		2.8413	0.9712	3.6470
O3	1.4207	2.8413		3.6470	0.9712
H4	2.2578	0.9712	3.6470		4.3491
H5	2.2578	3.6470	0.9712	4.3491

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

using model chemistry: B3LYP/3-21G

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	-165.602387
Energy at 298.15K	-165.603529
HF Energy	-165.602387
Nuclear repulsion energy	48.737323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3639	19.73
2	A	809	780	13.22
3	A	458	442	205.06
4	A	258	249	11.83
5	A	191	185	47.94
6	B	3771	3639	134.48
7	B	1695	1636	248.87
8	B	393	379	372.54
9	B	275	265	138.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.058
O2	0.000	1.423	-0.051
O3	0.000	-1.423	-0.051
H4	0.321	2.142	0.522
H5	-0.321	-2.142	0.522

	Be1	O2	O3	H4	H5
Be1		1.4235	1.4235	2.2420	2.2420
O2	1.4235		2.8469	0.9729	3.6251
O3	1.4235	2.8469		3.6251	0.9729
H4	2.2420	0.9729	3.6251		4.3314
H5	2.2420	3.6251	0.9729	4.3314

	hartrees
Energy at 0K	-165.600363
Energy at 298.15K
HF Energy	-165.600363
Nuclear repulsion energy	49.209934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3917	3780	0.00
2	Σ_g	834	805	0.00
3	Σ_u	3914	3777	344.69
4	Σ_u	1756	1695	330.82
5	Π_g	218i	210i	0.00
5	Π_g	218i	210i	0.00
6	Π_u	304	294	32.87
6	Π_u	304	294	32.87
7	Π_u	284i	274i	475.26
7	Π_u	284i	274i	475.26

	Be1	O2	O3	H4	H5
Be1		1.4014	1.4014	2.3628	2.3628
O2	1.4014		2.8028	0.9614	3.7642
O3	1.4014	2.8028		3.7642	0.9614
H4	2.3628	0.9614	3.7642		4.7256
H5	2.3628	3.7642	0.9614	4.7256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	140.718		Be1	O3	H5	140.718
O2	Be1	O3	179.595

Number	Element	Mulliken
1	Be	0.526
2	O	-0.636
3	O	-0.636
4	H	0.373
5	H	0.373

	x	y	z	Total
	0.000	0.000	-2.414	2.414
CHELPG
AIM
ESP

<r²>	51.330
(<r²>)^1/2	7.164

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

using model chemistry: B3LYP/3-21G

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)