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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	-165.025067
Energy at 298.15K
HF Energy	-164.742881
Nuclear repulsion energy	48.490922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3772	3692
2	A₁	810	793
3	A₁	495	485
4	A₁	264	258
5	A₂	193i	189i
6	B₁	287	281
7	B₂	3771	3691
8	B₂	1691	1655
9	B₂	327	320

Atom	y (Å)	z (Å)
Be1	0.000	0.041
O2	1.432	0.061
O3	-1.432	0.061
H4	2.171	-0.572
H5	-2.171	-0.572

	Be1	O2	O3	H4	H5
Be1		1.4320	1.4320	2.2561	2.2561
O2	1.4320		2.8637	0.9731	3.6582
O3	1.4320	2.8637		3.6582	0.9731
H4	2.2561	0.9731	3.6582		4.3423
H5	2.2561	3.6582	0.9731	4.3423

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

using model chemistry: MP4=FULL/3-21G

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	-165.025388
Energy at 298.15K	-165.026639
HF Energy	-164.742602
Nuclear repulsion energy	48.407779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3744	3665
2	A	804	787
3	A	497	486
4	A	260	255
5	A	233	228
6	B	3743	3664
7	B	1682	1646
8	B	438	428
9	B	256	250

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.055
O2	0.000	1.436	-0.052
O3	0.000	-1.436	-0.052
H4	0.375	2.125	0.527
H5	-0.375	-2.125	0.527

	Be1	O2	O3	H4	H5
Be1		1.4361	1.4361	2.2353	2.2353
O2	1.4361		2.8721	0.9752	3.6275
O3	1.4361	2.8721		3.6275	0.9752
H4	2.2353	0.9752	3.6275		4.3161
H5	2.2353	3.6275	0.9752	4.3161

	hartrees
Energy at 0K	-165.022224
Energy at 298.15K
HF Energy	-164.743759
Nuclear repulsion energy	49.022660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3906	3823
2	Σ_g	835	817
3	Σ_u	3903	3821
4	Σ_u	1759	1722
5	Π_g	270i	264i
5	Π_g	270i	264i
6	Π_u	279	273
6	Π_u	279	273
7	Π_u	342i	335i
7	Π_u	342i	335i

	Be1	O2	O3	H4	H5
Be1		1.4075	1.4075	2.3704	2.3704
O2	1.4075		2.8149	0.9630	3.7779
O3	1.4075	2.8149		3.7779	0.9630
H4	2.3704	0.9630	3.7779		4.7408
H5	2.3704	3.7779	0.9630	4.7408

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	138.660		Be1	O3	H5	138.660
O2	Be1	O3	178.433

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.072		Be1	O3	H5	135.072
O2	Be1	O3	179.735

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/3-21G

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)