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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	-166.166295
Energy at 298.15K
HF Energy	-165.705240
Nuclear repulsion energy	48.692662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4037	3888
2	A₁	742	714
3	A₁	570	549
4	A₁	330	318
5	A₂	253i	244i
6	B₁	378	365
7	B₂	4035	3886
8	B₂	1567	1509
9	B₂	446	430

Atom	y (Å)	z (Å)
Be1	0.000	-0.010
O2	1.433	0.074
O3	-1.433	0.074
H4	2.131	-0.574
H5	-2.131	-0.574

	Be1	O2	O3	H4	H5
Be1		1.4351	1.4351	2.2040	2.2040
O2	1.4351		2.8653	0.9522	3.6217
O3	1.4351	2.8653		3.6217	0.9522
H4	2.2040	0.9522	3.6217		4.2614
H5	2.2040	3.6217	0.9522	4.2614

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

using model chemistry: QCISD(T)/TZVP

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	-166.167394
Energy at 298.15K	-166.168992
HF Energy	-165.705878
Nuclear repulsion energy	48.657389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4017	3869
2	A	735	708
3	A	573	552
4	A	350	337
5	A	239	230
6	B	4016	3868
7	B	1564	1507
8	B	568	547
9	B	337	325

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.004
O2	0.000	1.436	-0.051
O3	0.000	-1.436	-0.051
H4	0.544	2.076	0.401
H5	-0.544	-2.076	0.401

	Be1	O2	O3	H4	H5
Be1		1.4374	1.4374	2.1823	2.1823
O2	1.4374		2.8727	0.9535	3.5826
O3	1.4374	2.8727		3.5826	0.9535
H4	2.1823	0.9535	3.5826		4.2917
H5	2.1823	3.5826	0.9535	4.2917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.788		Be1	O3	H5	133.788
O2	Be1	O3	173.289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.696		Be1	O3	H5	130.696
O2	Be1	O3	175.653

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

using model chemistry: QCISD(T)/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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