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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	-166.319338
Energy at 298.15K
HF Energy	-165.720308
Nuclear repulsion energy	49.013807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4025	3851
2	A₁	754	721
3	A₁	573	548
4	A₁	317	303
5	A₂	210i	201i
6	B₁	373	357
7	B₂	4023	3849
8	B₂	1552	1485
9	B₂	451	432

Atom	y (Å)	z (Å)
Be1	0.000	-0.001
O2	1.425	0.079
O3	-1.425	0.079
H4	2.058	-0.629
H5	-2.058	-0.629

	Be1	O2	O3	H4	H5
Be1		1.4267	1.4267	2.1520	2.1520
O2	1.4267		2.8490	0.9502	3.5540
O3	1.4267	2.8490		3.5540	0.9502
H4	2.1520	0.9502	3.5540		4.1164
H5	2.1520	3.5540	0.9502	4.1164

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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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	-166.320053
Energy at 298.15K	-166.321589
HF Energy	-165.720766
Nuclear repulsion energy	48.980379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4005	3833
2	A	747	715
3	A	577	552
4	A	328	314
5	A	221	212
6	B	4004	3831
7	B	1550	1483
8	B	558	534
9	B	322	308

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.009
O2	0.000	1.428	-0.059
O3	0.000	-1.428	-0.059
H4	0.521	2.006	0.489
H5	-0.521	-2.006	0.489

	Be1	O2	O3	H4	H5
Be1		1.4288	1.4288	2.1317	2.1317
O2	1.4288		2.8559	0.9516	3.5165
O3	1.4288	2.8559		3.5165	0.9516
H4	2.1317	0.9516	3.5165		4.1458
H5	2.1317	3.5165	0.9516	4.1458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.621		Be1	O3	H5	128.621
O2	Be1	O3	173.590

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.968		Be1	O3	H5	125.968
O2	Be1	O3	175.981

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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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