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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	-165.012096
Energy at 298.15K
HF Energy	-164.743407
Nuclear repulsion energy	48.625530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3829	3630	25.85
2	A₁	820	777	24.89
3	A₁	489	464	251.99
4	A₁	263	249	4.71
5	A₂	177i	168i	0.00
6	B₁	296	281	124.00
7	B₂	3827	3628	187.22
8	B₂	1707	1619	259.32
9	B₂	316	300	385.86

Atom	y (Å)	z (Å)
Be1	0.000	0.051
O2	1.428	0.057
O3	-1.428	0.057
H4	2.175	-0.561
H5	-2.175	-0.561

	Be1	O2	O3	H4	H5
Be1		1.4277	1.4277	2.2592	2.2592
O2	1.4277		2.8553	0.9698	3.6552
O3	1.4277	2.8553		3.6552	0.9698
H4	2.2592	0.9698	3.6552		4.3498
H5	2.2592	3.6552	0.9698	4.3498

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

using model chemistry: MP2=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	-165.012336
Energy at 298.15K	-165.013587
HF Energy	-164.743124
Nuclear repulsion energy	48.538941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3605	19.86
2	A	814	771	19.64
3	A	493	468	210.81
4	A	262	248	23.60
5	A	232	220	55.88
6	B	3801	3603	166.15
7	B	1698	1609	252.19
8	B	432	409	449.24
9	B	265	251	139.47

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.061
O2	0.000	1.432	-0.050
O3	0.000	-1.432	-0.050
H4	0.360	2.132	0.520
H5	-0.360	-2.132	0.520

	Be1	O2	O3	H4	H5
Be1		1.4319	1.4319	2.2387	2.2387
O2	1.4319		2.8637	0.9719	3.6267
O3	1.4319	2.8637		3.6267	0.9719
H4	2.2387	0.9719	3.6267		4.3236
H5	2.2387	3.6267	0.9719	4.3236

	hartrees
Energy at 0K	-165.009667
Energy at 298.15K
HF Energy	-164.744012
Nuclear repulsion energy	49.106369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3946	3741	0.00
2	Σ_g	841	798	0.00
3	Σ_u	3943	3738	406.05
4	Σ_u	1769	1677	350.62
5	Π_g	258i	245i	0.00
5	Π_g	258i	245i	0.00
6	Π_u	285	270	18.85
6	Π_u	285	270	18.85
7	Π_u	328i	311i	533.89
7	Π_u	328i	311i	533.89

	Be1	O2	O3	H4	H5
Be1		1.4054	1.4054	2.3661	2.3661
O2	1.4054		2.8108	0.9607	3.7715
O3	1.4054	2.8108		3.7715	0.9607
H4	2.3661	0.9607	3.7715		4.7322
H5	2.3661	3.7715	0.9607	4.7322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	140.127		Be1	O3	H5	140.127
O2	Be1	O3	179.453

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.438		Be1	O3	H5	136.438
O2	Be1	O3	179.086

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: MP2=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)