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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-164.744994
Energy at 298.15K	-164.745521
HF Energy	-164.744994
Nuclear repulsion energy	49.327691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4167	3773	29.78
2	A₁	850	770	10.51
3	A₁	381	345	349.28
4	A₁	189	171	199.13
5	A₂	47	43	0.00
6	B₁	336	304	220.27
7	B₂	4164	3771	300.05
8	B₂	1776	1608	404.21
9	B₂	169	153	185.93

Atom	y (Å)	z (Å)
Be1	0.000	0.035
O2	1.406	0.034
O3	-1.406	0.034
H4	2.272	-0.345
H5	-2.272	-0.345

	Be1	O2	O3	H4	H5
Be1		1.4060	1.4060	2.3039	2.3039
O2	1.4060		2.8119	0.9458	3.6978
O3	1.4060	2.8119		3.6978	0.9458
H4	2.3039	0.9458	3.6978		4.5446
H5	2.3039	3.6978	0.9458	4.5446

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

using model chemistry: HF/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	-164.744993
Energy at 298.15K
HF Energy	-164.744993
Nuclear repulsion energy	49.320986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4200	3804	0.00
2	A	856	776	0.00
3	A	330	298	153.97
4	A	97	88	0.00
5	A	148i	134i	545.00
6	B	4198	3801	387.35
7	B	1792	1623	439.64
8	B	332	301	168.06
9	B	133i	120i	546.28

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.400	-0.000
O3	0.000	-1.400	-0.000
H4	-0.178	2.326	-0.001
H5	0.178	-2.326	-0.001

	Be1	O2	O3	H4	H5
Be1		1.3999	1.3999	2.3333	2.3333
O2	1.3999		2.7998	0.9435	3.7306
O3	1.3999	2.7998		3.7306	0.9435
H4	2.3333	0.9435	3.7306		4.6666
H5	2.3333	3.7306	0.9435	4.6666

	hartrees
Energy at 0K	-164.744786
Energy at 298.15K
HF Energy	-164.744786
Nuclear repulsion energy	49.503812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4210	3812	0.00
2	Σ_g	859	778	0.00
3	Σ_u	4207	3810	403.14
4	Σ_u	1796	1627	446.44
5	Π_g	64i	58i	0.00
5	Π_g	64i	58i	0.00
6	Π_u	330	299	144.65
6	Π_u	330	299	144.65
7	Π_u	150i	136i	558.09
7	Π_u	150i	136i	558.09

	Be1	O2	O3	H4	H5
Be1		1.3980	1.3980	2.3409	2.3409
O2	1.3980		2.7960	0.9429	3.7389
O3	1.3980	2.7960		3.7389	0.9429
H4	2.3409	0.9429	3.7389		4.6818
H5	2.3409	3.7389	0.9429	4.6818

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	156.359		Be1	O3	H5	156.359
O2	Be1	O3	179.964

Number	Element	Mulliken
1	Be	0.834
2	O	-0.831
3	O	-0.831
4	H	0.415
5	H	0.415

	x	y	z	Total
	0.000	0.000	-1.731	1.731
CHELPG
AIM
ESP

<r²>	50.687
(<r²>)^1/2	7.119

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

using model chemistry: HF/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)