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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	-166.140121
Energy at 298.15K
HF Energy	-165.683783
Nuclear repulsion energy	48.940096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3987	3837
2	A₁	756	728
3	A₁	600	578
4	A₁	327	315
5	A₂	242i	233i
6	B₁	384	370
7	B₂	3985	3836
8	B₂	1557	1498
9	B₂	464	447

Atom	y (Å)	z (Å)
Be1	0.000	0.028
O2	1.428	0.074
O3	-1.428	0.074
H4	2.046	-0.650
H5	-2.046	-0.650

	Be1	O2	O3	H4	H5
Be1		1.4283	1.4283	2.1559	2.1559
O2	1.4283		2.8551	0.9528	3.5486
O3	1.4283	2.8551		3.5486	0.9528
H4	2.1559	0.9528	3.5486		4.0926
H5	2.1559	3.5486	0.9528	4.0926

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

using model chemistry: CCSD(T)/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	-166.141138
Energy at 298.15K	-166.142756
HF Energy	-165.684376
Nuclear repulsion energy	48.919089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3968	3819
2	A	751	723
3	A	595	573
4	A	340	327
5	A	256	247
6	B	3967	3818
7	B	1556	1498
8	B	580	558
9	B	329	317

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.034
O2	0.000	1.430	-0.053
O3	0.000	-1.430	-0.053
H4	0.530	2.003	0.494
H5	-0.530	-2.003	0.494

	Be1	O2	O3	H4	H5
Be1		1.4299	1.4299	2.1386	2.1386
O2	1.4299		2.8595	0.9540	3.5166
O3	1.4299	2.8595		3.5166	0.9540
H4	2.1386	0.9540	3.5166		4.1445
H5	2.1386	3.5166	0.9540	4.1445

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.661		Be1	O3	H5	128.661
O2	Be1	O3	176.320

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.404		Be1	O3	H5	126.404
O2	Be1	O3	178.488

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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