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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	-166.348881
Energy at 298.15K
HF Energy	-165.722274
Nuclear repulsion energy	48.755696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3994	3994
2	A₁	734	734
3	A₁	610	610
4	A₁	296	296
5	A₂	208i	208i
6	B₁	342	342
7	B₂	3992	3992
8	B₂	1512	1512
9	B₂	503	503

Atom	y (Å)	z (Å)
Be1	0.000	-0.016
O2	1.433	0.082
O3	-1.433	0.082
H4	2.067	-0.627
H5	-2.067	-0.627

	Be1	O2	O3	H4	H5
Be1		1.4364	1.4364	2.1554	2.1554
O2	1.4364		2.8661	0.9514	3.5711
O3	1.4364	2.8661		3.5711	0.9514
H4	2.1554	0.9514	3.5711		4.1337
H5	2.1554	3.5711	0.9514	4.1337

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

using model chemistry: MP4=FULL/Def2TZVPP

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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	hartrees
Energy at 0K	-166.349676
Energy at 298.15K	-166.351142
HF Energy	-165.722961
Nuclear repulsion energy	48.738531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3980	3980
2	A	728	728
3	A	600	600
4	A	308	308
5	A	194	194
6	B	3979	3979
7	B	1512	1512
8	B	590	590
9	B	303	303

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.007
O2	0.000	1.436	-0.057
O3	0.000	-1.436	-0.057
H4	0.564	2.015	0.447
H5	-0.564	-2.015	0.447

	Be1	O2	O3	H4	H5
Be1		1.4377	1.4377	2.1385	2.1385
O2	1.4377		2.8726	0.9524	3.5335
O3	1.4377	2.8726		3.5335	0.9524
H4	2.1385	0.9524	3.5335		4.1854
H5	2.1385	3.5335	0.9524	4.1854

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.854		Be1	O3	H5	127.854
O2	Be1	O3	172.172

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.725		Be1	O3	H5	125.725
O2	Be1	O3	174.894

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

using model chemistry: MP4=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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