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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	-165.668783
Energy at 298.15K
HF Energy	-165.668783
Nuclear repulsion energy	49.372316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3944	3881	61.89
2	A₁	768	756	4.90
3	A₁	534	526	145.20
4	A₁	299	294	0.97
5	A₂	229i	225i	0.00
6	B₁	346	340	44.33
7	B₂	3941	3877	199.66
8	B₂	1603	1577	297.77
9	B₂	413	406	283.75

Atom	y (Å)	z (Å)
Be1	0.000	0.009
O2	1.407	0.075
O3	-1.407	0.075
H4	2.073	-0.615
H5	-2.073	-0.615

	Be1	O2	O3	H4	H5
Be1		1.4087	1.4087	2.1654	2.1654
O2	1.4087		2.8143	0.9592	3.5483
O3	1.4087	2.8143		3.5483	0.9592
H4	2.1654	0.9592	3.5483		4.1469
H5	2.1654	3.5483	0.9592	4.1469

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

using model chemistry: LSDA/6-31G(2df,p)

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	-165.669631
Energy at 298.15K	-165.671103
HF Energy	-165.669631
Nuclear repulsion energy	49.327473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3857	33.93
2	A	763	750	1.87
3	A	538	529	80.02
4	A	312	307	22.75
5	A	235	232	102.15
6	B	3918	3855	202.29
7	B	1598	1573	286.24
8	B	528	519	315.96
9	B	311	306	69.59

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.014
O2	0.000	1.411	-0.055
O3	0.000	-1.411	-0.055
H4	0.532	2.019	0.465
H5	-0.532	-2.019	0.465

	Be1	O2	O3	H4	H5
Be1		1.4114	1.4114	2.1422	2.1422
O2	1.4114		2.8216	0.9608	3.5094
O3	1.4114	2.8216		3.5094	0.9608
H4	2.1422	0.9608	3.5094		4.1757
H5	2.1422	3.5094	0.9608	4.1757

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.325		Be1	O3	H5	131.325
O2	Be1	O3	174.648

Number	Element	Mulliken
1	Be	-0.312
2	O	-0.171
3	O	-0.171
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.000	0.000	-2.282	2.282
CHELPG
AIM
ESP

<r²>	50.285
(<r²>)^1/2	7.091

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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