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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	-166.324513
Energy at 298.15K
HF Energy	-166.324513
Nuclear repulsion energy	48.946518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3969	3775	52.24
2	A₁	744	707	5.85
3	A₁	584	556	179.72
4	A₁	272	259	5.65
5	A₂	234i	223i	0.00
6	B₁	330	314	66.35
7	B₂	3967	3773	130.81
8	B₂	1554	1477	348.60
9	B₂	449	427	333.57

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.426	0.079
O3	-1.426	0.079
H4	2.037	-0.657
H5	-2.037	-0.657

	Be1	O2	O3	H4	H5
Be1		1.4274	1.4274	2.1451	2.1451
O2	1.4274		2.8520	0.9566	3.5407
O3	1.4274	2.8520		3.5407	0.9566
H4	2.1451	0.9566	3.5407		4.0750
H5	2.1451	3.5407	0.9566	4.0750

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

using model chemistry: HSEh1PBE/6-31G*

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	-166.325554
Energy at 298.15K	-166.326999
HF Energy	-166.325554
Nuclear repulsion energy	48.919590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3945	3752	27.79
2	A	738	702	1.80
3	A	584	555	96.61
4	A	288	274	49.33
5	A	235	224	113.46
6	B	3943	3750	136.29
7	B	1549	1473	339.21
8	B	575	547	371.88
9	B	284	270	90.84

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.023
O2	0.000	1.429	-0.056
O3	0.000	-1.429	-0.056
H4	0.563	1.978	0.493
H5	-0.563	-1.978	0.493

	Be1	O2	O3	H4	H5
Be1		1.4297	1.4297	2.1198	2.1198
O2	1.4297		2.8586	0.9582	3.4964
O3	1.4297	2.8586		3.4964	0.9582
H4	2.1198	0.9582	3.4964		4.1124
H5	2.1198	3.4964	0.9582	4.1124

	hartrees
Energy at 0K	-166.318783
Energy at 298.15K
HF Energy	-166.318783
Nuclear repulsion energy	49.546531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4162	3958	0.00
2	Σ_g	798	759	0.00
3	Σ_u	4157	3953	439.75
4	Σ_u	1665	1583	513.82
5	Π_g	355i	338i	0.00
5	Π_g	355i	338i	0.00
6	Π_u	336	319	11.23
6	Π_u	336	319	11.23
7	Π_u	370i	352i	369.50
7	Π_u	370i	352i	369.50

	Be1	O2	O3	H4	H5
Be1		1.3960	1.3960	2.3401	2.3401
O2	1.3960		2.7920	0.9441	3.7361
O3	1.3960	2.7920		3.7361	0.9441
H4	2.3401	0.9441	3.7361		4.6803
H5	2.3401	3.7361	0.9441	4.6803

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.141		Be1	O3	H5	127.141
O2	Be1	O3	174.812

Number	Element	Mulliken
1	Be	0.355
2	O	-0.593
3	O	-0.593
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-2.682	2.682
CHELPG
AIM
ESP

<r²>	51.117
(<r²>)^1/2	7.150

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

using model chemistry: HSEh1PBE/6-31G*

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)