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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	-164.991364
Energy at 298.15K
HF Energy	-164.743985
Nuclear repulsion energy	48.803145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3905	3638	26.74
2	A₁	829	773	24.78
3	A₁	489	455	297.89
4	A₁	264	246	5.72
5	A₂	155i	145i	0.00
6	B₁	308	287	151.76
7	B₂	3901	3634	152.81
8	B₂	1727	1609	306.45
9	B₂	313	292	370.40

Atom	y (Å)	z (Å)
Be1	0.000	0.049
O2	1.422	0.055
O3	-1.422	0.055
H4	2.185	-0.536
H5	-2.185	-0.536

	Be1	O2	O3	H4	H5
Be1		1.4224	1.4224	2.2617	2.2617
O2	1.4224		2.8449	0.9643	3.6553
O3	1.4224	2.8449		3.6553	0.9643
H4	2.2617	0.9643	3.6553		4.3696
H5	2.2617	3.6553	0.9643	4.3696

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

using model chemistry: CID/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	-164.991539
Energy at 298.15K	-164.992753
HF Energy	-164.743850
Nuclear repulsion energy	48.745835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3621	20.59
2	A	825	769	19.40
3	A	486	453	259.02
4	A	256	238	6.89
5	A	213	198	74.76
6	B	3884	3618	140.55
7	B	1721	1604	300.56
8	B	417	388	448.18
9	B	270	251	154.55

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.056
O2	0.000	1.425	-0.048
O3	0.000	-1.425	-0.048
H4	0.333	2.152	0.493
H5	-0.333	-2.152	0.493

	Be1	O2	O3	H4	H5
Be1		1.4253	1.4253	2.2463	2.2463
O2	1.4253		2.8506	0.9657	3.6337
O3	1.4253	2.8506		3.6337	0.9657
H4	2.2463	0.9657	3.6337		4.3562
H5	2.2463	3.6337	0.9657	4.3562

	hartrees
Energy at 0K	-164.989338
Energy at 298.15K
HF Energy	-164.744383
Nuclear repulsion energy	49.254767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4015	3741	0.00
2	Σ_g	850	792	0.00
3	Σ_u	4011	3736	341.72
4	Σ_u	1784	1662	400.92
5	Π_g	251i	234i	0.00
5	Π_g	251i	234i	0.00
6	Π_u	294	274	32.41
6	Π_u	294	274	32.41
7	Π_u	314i	293i	564.96
7	Π_u	314i	293i	564.96

	Be1	O2	O3	H4	H5
Be1		1.4018	1.4018	2.3579	2.3579
O2	1.4018		2.8037	0.9561	3.7597
O3	1.4018	2.8037		3.7597	0.9561
H4	2.3579	0.9561	3.7597		4.7158
H5	2.3579	3.7597	0.9561	4.7158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	142.001		Be1	O3	H5	142.001
O2	Be1	O3	179.528

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	139.136		Be1	O3	H5	139.136
O2	Be1	O3	179.321

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: CID/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)