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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	-164.049426
Energy at 298.15K
HF Energy	-164.049426
Nuclear repulsion energy	49.972174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4104	3624	6.39
2	A₁	904	798	12.50
3	A₁	512	452	105.01
4	A₁	294	260	2.79
5	A₂	378i	334i	0.00
6	B₁	329	291	13.91
7	B₂	4101	3621	32.46
8	B₂	1819	1607	174.99
9	B₂	236	208	308.47

Atom	y (Å)	z (Å)
Be1	0.000	-0.142
O2	1.360	0.095
O3	-1.360	0.095
H4	2.171	-0.472
H5	-2.171	-0.472

	Be1	O2	O3	H4	H5
Be1		1.3800	1.3800	2.1958	2.1958
O2	1.3800		2.7190	0.9896	3.5755
O3	1.3800	2.7190		3.5755	0.9896
H4	2.1958	0.9896	3.5755		4.3417
H5	2.1958	3.5755	0.9896	4.3417

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

using model chemistry: HSEh1PBE/STO-3G

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	-164.052153
Energy at 298.15K	-164.053654
HF Energy	-164.052153
Nuclear repulsion energy	49.559734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4027	3557	4.23
2	A	872	770	8.28
3	A	590	521	48.94
4	A	446	394	60.52
5	A	278	246	0.85
6	B	4032	3561	14.61
7	B	1776	1568	150.38
8	B	531	469	327.91
9	B	294	260	47.82

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.091
O2	0.000	1.384	-0.077
O3	0.000	-1.384	-0.077
H4	0.561	2.030	0.432
H5	-0.561	-2.030	0.432

	Be1	O2	O3	H4	H5
Be1		1.3944	1.3944	2.1337	2.1337
O2	1.3944		2.7684	0.9953	3.4974
O3	1.3944	2.7684		3.4974	0.9953
H4	2.1337	0.9953	3.4974		4.2126
H5	2.1337	3.4974	0.9953	4.2126

	hartrees
Energy at 0K	-164.044255
Energy at 298.15K
HF Energy	-164.044255
Nuclear repulsion energy	50.830546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4242	3746	0.00
2	Σ_g	943	833	0.00
3	Σ_u	4236	3741	137.05
4	Σ_u	2009	1774	294.52
5	Π_g	358i	316i	0.00
5	Π_g	358i	316i	0.00
6	Π_u	324	286	12.40
6	Π_u	324	286	12.40
7	Π_u	424i	374i	176.74
7	Π_u	424i	374i	176.74

	Be1	O2	O3	H4	H5
Be1		1.3397	1.3397	2.3179	2.3179
O2	1.3397		2.6794	0.9782	3.6576
O3	1.3397	2.6794		3.6576	0.9782
H4	2.3179	0.9782	3.6576		4.6359
H5	2.3179	3.6576	0.9782	4.6359

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.200		Be1	O3	H5	135.200
O2	Be1	O3	160.248

Number	Element	Mulliken
1	Be	0.211
2	O	-0.329
3	O	-0.329
4	H	0.223
5	H	0.223

	x	y	z	Total
	0.000	0.000	-1.835	1.835
CHELPG
AIM
ESP

<r²>	47.413
(<r²>)^1/2	6.886

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

using model chemistry: HSEh1PBE/STO-3G

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)