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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	-166.168357
Energy at 298.15K
HF Energy	-165.697853
Nuclear repulsion energy	48.884592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4017	3875
2	A₁	750	723
3	A₁	660	637
4	A₁	331	320
5	A₂	240i	231i
6	B₁	382	368
7	B₂	4015	3873
8	B₂	1543	1489
9	B₂	519	500

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.432	0.080
O3	-1.432	0.080
H4	1.988	-0.695
H5	-1.988	-0.695

	Be1	O2	O3	H4	H5
Be1		1.4331	1.4331	2.1159	2.1159
O2	1.4331		2.8643	0.9535	3.5072
O3	1.4331	2.8643		3.5072	0.9535
H4	2.1159	0.9535	3.5072		3.9769
H5	2.1159	3.5072	0.9535	3.9769

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	-166.169362
Energy at 298.15K	-166.171051
HF Energy	-165.698234
Nuclear repulsion energy	48.866217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3996	3855
2	A	742	716
3	A	653	630
4	A	341	329
5	A	256	247
6	B	3994	3853
7	B	1541	1487
8	B	623	601
9	B	336	324

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.036
O2	0.000	1.435	-0.059
O3	0.000	-1.435	-0.059
H4	0.540	1.939	0.545
H5	-0.540	-1.939	0.545

	Be1	O2	O3	H4	H5
Be1		1.4348	1.4348	2.0954	2.0954
O2	1.4348		2.8693	0.9548	3.4699
O3	1.4348	2.8693		3.4699	0.9548
H4	2.0954	0.9548	3.4699		4.0262
H5	2.0954	3.4699	0.9548	4.0262

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.649		Be1	O3	H5	123.649
O2	Be1	O3	175.909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	121.220		Be1	O3	H5	121.220
O2	Be1	O3	178.174

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)