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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	-166.449823
Energy at 298.15K
HF Energy	-166.449823
Nuclear repulsion energy	48.860972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4003	3797	52.22
2	A₁	742	704	5.58
3	A₁	573	544	198.00
4	A₁	270	256	4.73
5	A₂	235i	223i	0.00
6	B₁	336	319	76.18
7	B₂	4001	3795	132.90
8	B₂	1561	1481	369.14
9	B₂	434	412	330.34

Atom	y (Å)	z (Å)
Be1	0.000	0.018
O2	1.429	0.076
O3	-1.429	0.076
H4	2.053	-0.647
H5	-2.053	-0.647

	Be1	O2	O3	H4	H5
Be1		1.4305	1.4305	2.1575	2.1575
O2	1.4305		2.8586	0.9549	3.5563
O3	1.4305	2.8586		3.5563	0.9549
H4	2.1575	0.9549	3.5563		4.1053
H5	2.1575	3.5563	0.9549	4.1053

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

using model chemistry: wB97X-D/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	-166.450758
Energy at 298.15K	-166.452219
HF Energy	-166.450758
Nuclear repulsion energy	48.848193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3989	3783	28.25
2	A	736	698	2.11
3	A	578	548	107.09
4	A	295	280	56.10
5	A	241	228	113.33
6	B	3987	3782	140.34
7	B	1554	1474	360.57
8	B	568	539	385.87
9	B	290	275	93.32

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.432	-0.054
O3	0.000	-1.432	-0.054
H4	0.552	1.996	0.486
H5	-0.552	-1.996	0.486

	Be1	O2	O3	H4	H5
Be1		1.4322	1.4322	2.1335	2.1335
O2	1.4322		2.8639	0.9563	3.5138
O3	1.4322	2.8639		3.5138	0.9563
H4	2.1335	0.9563	3.5138		4.1417
H5	2.1335	3.5138	0.9563	4.1417

	hartrees
Energy at 0K	-166.444656
Energy at 298.15K
HF Energy	-166.444656
Nuclear repulsion energy	49.429385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4185	3970	0.00
2	Σ_g	791	750	0.00
3	Σ_u	4180	3965	427.59
4	Σ_u	1655	1570	531.16
5	Π_g	346i	328i	0.00
5	Π_g	346i	328i	0.00
6	Π_u	341	324	16.63
6	Π_u	341	324	16.63
7	Π_u	360i	341i	381.38
7	Π_u	360i	341i	381.38

	Be1	O2	O3	H4	H5
Be1		1.4005	1.4005	2.3438	2.3438
O2	1.4005		2.8011	0.9432	3.7443
O3	1.4005	2.8011		3.7443	0.9432
H4	2.3438	0.9432	3.7443		4.6875
H5	2.3438	3.7443	0.9432	4.6875

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.393		Be1	O3	H5	128.393
O2	Be1	O3	175.279

Number	Element	Mulliken
1	Be	0.383
2	O	-0.608
3	O	-0.608
4	H	0.417
5	H	0.417

	x	y	z	Total
	0.000	0.000	-2.672	2.672
CHELPG
AIM
ESP

<r²>	51.352
(<r²>)^1/2	7.166

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

using model chemistry: wB97X-D/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)