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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	-165.509616
Energy at 298.15K
HF Energy	-165.509616
Nuclear repulsion energy	48.308398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3727	3663	18.35
2	A₁	778	764	20.18
3	A₁	484	476	189.11
4	A₁	276	271	0.35
5	A₂	133i	130i	0.00
6	B₁	292	287	81.09
7	B₂	3725	3662	127.41
8	B₂	1628	1601	214.11
9	B₂	363	357	349.68

Atom	y (Å)	z (Å)
Be1	0.000	0.044
O2	1.438	0.063
O3	-1.438	0.063
H4	2.162	-0.592
H5	-2.162	-0.592

	Be1	O2	O3	H4	H5
Be1		1.4385	1.4385	2.2533	2.2533
O2	1.4385		2.8768	0.9758	3.6592
O3	1.4385	2.8768		3.6592	0.9758
H4	2.2533	0.9758	3.6592		4.3234
H5	2.2533	3.6592	0.9758	4.3234

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

using model chemistry: B97D3/3-21G

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	-165.509812
Energy at 298.15K	-165.511000
HF Energy	-165.509812
Nuclear repulsion energy	48.245274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3636	14.53
2	A	773	760	15.55
3	A	478	470	159.21
4	A	261	257	3.34
5	A	201	198	60.36
6	B	3699	3636	111.68
7	B	1622	1594	210.67
8	B	428	421	387.66
9	B	269	264	100.05

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.055
O2	0.000	1.442	-0.055
O3	0.000	-1.442	-0.055
H4	0.361	2.123	0.547
H5	-0.361	-2.123	0.547

	Be1	O2	O3	H4	H5
Be1		1.4416	1.4416	2.2355	2.2355
O2	1.4416		2.8833	0.9777	3.6327
O3	1.4416	2.8833		3.6327	0.9777
H4	2.2355	0.9777	3.6327		4.3064
H5	2.2355	3.6327	0.9777	4.3064

	hartrees
Energy at 0K	-165.506796
Energy at 298.15K
HF Energy	-165.506796
Nuclear repulsion energy	48.799872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3876	3810	0.00
2	Σ_g	803	789	0.00
3	Σ_u	3873	3807	339.22
4	Σ_u	1696	1667	306.75
5	Π_g	258i	254i	0.00
5	Π_g	258i	254i	0.00
6	Π_u	290	285	17.62
6	Π_u	290	285	17.62
7	Π_u	319i	314i	455.76
7	Π_u	319i	314i	455.76

	Be1	O2	O3	H4	H5
Be1		1.4153	1.4153	2.3792	2.3792
O2	1.4153		2.8306	0.9639	3.7945
O3	1.4153	2.8306		3.7945	0.9639
H4	2.3792	0.9639	3.7945		4.7584
H5	2.3792	3.7945	0.9639	4.7584

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.082		Be1	O3	H5	137.082
O2	Be1	O3	178.482

Number	Element	Mulliken
1	Be	0.521
2	O	-0.633
3	O	-0.633
4	H	0.372
5	H	0.372

	x	y	z	Total
	0.000	0.000	-2.512	2.512
CHELPG
AIM
ESP

<r²>	52.269
(<r²>)^1/2	7.230

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

using model chemistry: B97D3/3-21G

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)