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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-166.063997
Energy at 298.15K
HF Energy	-165.633736
Nuclear repulsion energy	48.706517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3906	3756
2	A₁	741	713
3	A₁	572	550
4	A₁	281	270
5	A₂	247i	238i
6	B₁	342	329
7	B₂	3904	3754
8	B₂	1548	1488
9	B₂	427	411

Atom	y (Å)	z (Å)
Be1	0.000	0.012
O2	1.432	0.080
O3	-1.432	0.080
H4	2.047	-0.662
H5	-2.047	-0.662

	Be1	O2	O3	H4	H5
Be1		1.4339	1.4339	2.1552	2.1552
O2	1.4339		2.8647	0.9631	3.5575
O3	1.4339	2.8647		3.5575	0.9631
H4	2.1552	0.9631	3.5575		4.0940
H5	2.1552	3.5575	0.9631	4.0940

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

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-166.065201
Energy at 298.15K	-166.066671
HF Energy	-165.634493
Nuclear repulsion energy	48.670381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3880	3731
2	A	734	705
3	A	577	555
4	A	297	286
5	A	245	235
6	B	3879	3730
7	B	1543	1484
8	B	570	548
9	B	292	281

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.022
O2	0.000	1.436	-0.056
O3	0.000	-1.436	-0.056
H4	0.572	1.984	0.494
H5	-0.572	-1.984	0.494

	Be1	O2	O3	H4	H5
Be1		1.4365	1.4365	2.1290	2.1290
O2	1.4365		2.8723	0.9648	3.5115
O3	1.4365	2.8723		3.5115	0.9648
H4	2.1290	0.9648	3.5115		4.1307
H5	2.1290	3.5115	0.9648	4.1307

	hartrees
Energy at 0K	-166.059021
Energy at 298.15K
HF Energy	-165.629910
Nuclear repulsion energy	49.448381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	4118	3960
2	Σ_g	798	768
3	Σ_u	4114	3956
4	Σ_u	1672	1607
5	Π_g	314i	302i
5	Π_g	314i	302i
6	Π_u	355	342
6	Π_u	355	342
7	Π_u	317i	305i
7	Π_u	317i	305i

	Be1	O2	O3	H4	H5
Be1		1.3974	1.3974	2.3468	2.3468
O2	1.3974		2.7947	0.9494	3.7441
O3	1.3974	2.7947		3.7441	0.9494
H4	2.3468	0.9494	3.7441		4.6935
H5	2.3468	3.7441	0.9494	4.6935

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.977		Be1	O3	H5	126.977
O2	Be1	O3	174.632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.699		Be1	O3	H5	123.699
O2	Be1	O3	177.317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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