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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	-166.078332
Energy at 298.15K
HF Energy	-165.649317
Nuclear repulsion energy	48.779127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4048	3839
2	A₁	745	707
3	A₁	596	565
4	A₁	285	270
5	A₂	248i	235i
6	B₁	341	323
7	B₂	4046	3838
8	B₂	1553	1473
9	B₂	455	431

Atom	y (Å)	z (Å)
Be1	0.000	0.019
O2	1.434	0.078
O3	-1.434	0.078
H4	2.033	-0.665
H5	-2.033	-0.665

	Be1	O2	O3	H4	H5
Be1		1.4348	1.4348	2.1449	2.1449
O2	1.4348		2.8671	0.9546	3.5452
O3	1.4348	2.8671		3.5452	0.9546
H4	2.1449	0.9546	3.5452		4.0659
H5	2.1449	3.5452	0.9546	4.0659

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

using model chemistry: CCSD(T)/6-31G**

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	-166.079512
Energy at 298.15K	-166.081016
HF Energy	-165.649942
Nuclear repulsion energy	48.747650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4024	3816
2	A	738	700
3	A	594	563
4	A	299	284
5	A	243	231
6	B	4023	3816
7	B	1550	1470
8	B	583	553
9	B	294	279

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.437	-0.055
O3	0.000	-1.437	-0.055
H4	0.565	1.977	0.496
H5	-0.565	-1.977	0.496

	Be1	O2	O3	H4	H5
Be1		1.4371	1.4371	2.1212	2.1212
O2	1.4371		2.8736	0.9562	3.5035
O3	1.4371	2.8736		3.5035	0.9562
H4	2.1212	0.9562	3.5035		4.1115
H5	2.1212	3.5035	0.9562	4.1115

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.533		Be1	O3	H5	126.533
O2	Be1	O3	175.277

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.571		Be1	O3	H5	123.571
O2	Be1	O3	177.716

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

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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