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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.510739
Energy at 298.15K
HF Energy	-166.510739
Nuclear repulsion energy	49.121199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4073	4073	77.23
2	A₁	761	761	5.72
3	A₁	578	578	171.37
4	A₁	331	331	9.68
5	A₂	61i	61i	0.00
6	B₁	385	385	93.51
7	B₂	4070	4070	169.84
8	B₂	1569	1569	379.23
9	B₂	460	460	304.06

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.420	0.072
O3	-1.420	0.072
H4	2.061	-0.632
H5	-2.061	-0.632

	Be1	O2	O3	H4	H5
Be1		1.4209	1.4209	2.1643	2.1643
O2	1.4209		2.8406	0.9518	3.5517
O3	1.4209	2.8406		3.5517	0.9518
H4	2.1643	0.9518	3.5517		4.1220
H5	2.1643	3.5517	0.9518	4.1220

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

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-166.511461
Energy at 298.15K	-166.513031
HF Energy	-166.511461
Nuclear repulsion energy	49.105761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4047	4047	46.09
2	A	757	757	2.17
3	A	568	568	98.17
4	A	345	345	53.31
5	A	230	230	110.28
6	B	4045	4045	185.35
7	B	1568	1568	372.59
8	B	547	547	337.39
9	B	337	337	98.19

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.029
O2	0.000	1.422	-0.055
O3	0.000	-1.422	-0.055
H4	0.495	2.023	0.495
H5	-0.495	-2.023	0.495

	Be1	O2	O3	H4	H5
Be1		1.4223	1.4223	2.1477	2.1477
O2	1.4223		2.8442	0.9528	3.5237
O3	1.4223	2.8442		3.5237	0.9528
H4	2.1477	0.9528	3.5237		4.1656
H5	2.1477	3.5237	0.9528	4.1656

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.574		Be1	O3	H5	130.574
O2	Be1	O3	176.527

Number	Element	Mulliken
1	Be	0.407
2	O	-0.490
3	O	-0.490
4	H	0.286
5	H	0.286

	x	y	z	Total
	0.000	0.000	-2.571	2.571
CHELPG
AIM
ESP

<r²>	51.152
(<r²>)^1/2	7.152

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

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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