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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	-166.279143
Energy at 298.15K
HF Energy	-165.719960
Nuclear repulsion energy	48.832980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4003	3902
2	A₁	747	728
3	A₁	604	589
4	A₁	301	294
5	A₂	217i	211i
6	B₁	342	333
7	B₂	4001	3900
8	B₂	1539	1500
9	B₂	496	484

Atom	y (Å)	z (Å)
Be1	0.000	0.003
O2	1.431	0.080
O3	-1.431	0.080
H4	2.053	-0.642
H5	-2.053	-0.642

	Be1	O2	O3	H4	H5
Be1		1.4330	1.4330	2.1518	2.1518
O2	1.4330		2.8620	0.9524	3.5579
O3	1.4330	2.8620		3.5579	0.9524
H4	2.1518	0.9524	3.5579		4.1061
H5	2.1518	3.5579	0.9524	4.1061

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

using model chemistry: CCSD(T)/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	-166.279944
Energy at 298.15K	-166.281468
HF Energy	-165.720445
Nuclear repulsion energy	48.810615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3986	3886
2	A	741	722
3	A	601	586
4	A	310	302
5	A	221	216
6	B	3985	3884
7	B	1538	1499
8	B	586	571
9	B	306	298

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.434	-0.058
O3	0.000	-1.434	-0.058
H4	0.535	2.004	0.488
H5	-0.535	-2.004	0.488

	Be1	O2	O3	H4	H5
Be1		1.4347	1.4347	2.1333	2.1333
O2	1.4347		2.8680	0.9535	3.5215
O3	1.4347	2.8680		3.5215	0.9535
H4	2.1333	0.9535	3.5215		4.1476
H5	2.1333	3.5215	0.9535	4.1476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.708		Be1	O3	H5	127.708
O2	Be1	O3	173.847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.363		Be1	O3	H5	125.363
O2	Be1	O3	176.351

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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