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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	-166.256392
Energy at 298.15K
HF Energy	-165.720169
Nuclear repulsion energy	49.084355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4102	3869	53.00
2	A₁	756	713	3.93
3	A₁	514	485	213.12
4	A₁	285	269	8.07
5	A₂	189i	179i	0.00
6	B₁	334	315	63.35
7	B₂	4101	3867	195.37
8	B₂	1551	1462	447.51
9	B₂	412	388	266.30

Atom	y (Å)	z (Å)
Be1	0.000	-0.012
O2	1.420	0.073
O3	-1.420	0.073
H4	2.121	-0.563
H5	-2.121	-0.563

	Be1	O2	O3	H4	H5
Be1		1.4227	1.4227	2.1910	2.1910
O2	1.4227		2.8403	0.9465	3.5975
O3	1.4227	2.8403		3.5975	0.9465
H4	2.1910	0.9465	3.5975		4.2413
H5	2.1910	3.5975	0.9465	4.2413

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

using model chemistry: CCD/6-311+G(3df,2p)

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	-166.256978
Energy at 298.15K	-166.258280
HF Energy	-165.720768
Nuclear repulsion energy	49.048568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4090	3858	25.44
2	A	751	708	1.42
3	A	507	478	102.11
4	A	302	285	35.24
5	A	171	162	149.84
6	B	4089	3856	207.17
7	B	1548	1460	438.13
8	B	498	470	355.82
9	B	292	275	73.93

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.002
O2	0.000	1.424	-0.050
O3	0.000	-1.424	-0.050
H4	0.527	2.071	0.398
H5	-0.527	-2.071	0.398

	Be1	O2	O3	H4	H5
Be1		1.4248	1.4248	2.1732	2.1732
O2	1.4248		2.8478	0.9473	3.5626
O3	1.4248	2.8478		3.5626	0.9473
H4	2.1732	0.9473	3.5626		4.2736
H5	2.1732	3.5626	0.9473	4.2736

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.279		Be1	O3	H5	134.279
O2	Be1	O3	173.082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.694		Be1	O3	H5	131.694
O2	Be1	O3	175.785

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

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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