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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	-166.411140
Energy at 298.15K
HF Energy	-166.411140
Nuclear repulsion energy	48.458337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3837	3762	33.23
2	A₁	717	703	8.36
3	A₁	599	588	149.32
4	A₁	269	263	6.98
5	A₂	238i	233i	0.00
6	B₁	319	313	48.86
7	B₂	3835	3760	101.29
8	B₂	1498	1469	308.40
9	B₂	474	465	317.34

Atom	y (Å)	z (Å)
Be1	0.000	0.005
O2	1.442	0.083
O3	-1.442	0.083
H4	2.042	-0.671
H5	-2.042	-0.671

	Be1	O2	O3	H4	H5
Be1		1.4441	1.4441	2.1513	2.1513
O2	1.4441		2.8840	0.9632	3.5649
O3	1.4441	2.8840		3.5649	0.9632
H4	2.1513	0.9632	3.5649		4.0849
H5	2.1513	3.5649	0.9632	4.0849

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

using model chemistry: B97D3/6-31G*

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	-166.412180
Energy at 298.15K	-166.413627
HF Energy	-166.412180
Nuclear repulsion energy	48.432282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3735	18.77
2	A	711	697	2.98
3	A	599	588	80.83
4	A	281	275	36.82
5	A	241	237	102.97
6	B	3809	3735	99.16
7	B	1495	1465	299.59
8	B	589	577	342.45
9	B	282	276	77.58

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.018
O2	0.000	1.446	-0.060
O3	0.000	-1.446	-0.060
H4	0.561	1.982	0.514
H5	-0.561	-1.982	0.514

	Be1	O2	O3	H4	H5
Be1		1.4461	1.4461	2.1271	2.1271
O2	1.4461		2.8911	0.9649	3.5199
O3	1.4461	2.8911		3.5199	0.9649
H4	2.1271	0.9649	3.5199		4.1191
H5	2.1271	3.5199	0.9649	4.1191

	hartrees
Energy at 0K	-166.404162
Energy at 298.15K
HF Energy	-166.404162
Nuclear repulsion energy	49.100838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4050	3971	0.00
2	Σ_g	771	756	0.00
3	Σ_u	4045	3966	380.39
4	Σ_u	1611	1579	479.21
5	Π_g	373i	365i	0.00
5	Π_g	373i	365i	0.00
6	Π_u	326	320	6.06
6	Π_u	326	320	6.06
7	Π_u	393i	386i	333.48
7	Π_u	393i	386i	333.48

	Be1	O2	O3	H4	H5
Be1		1.4101	1.4101	2.3592	2.3592
O2	1.4101		2.8202	0.9491	3.7692
O3	1.4101	2.8202		3.7692	0.9491
H4	2.3592	0.9491	3.7692		4.7183
H5	2.3592	3.7692	0.9491	4.7183

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.490		Be1	O3	H5	125.490
O2	Be1	O3	173.855

Number	Element	Mulliken
1	Be	0.349
2	O	-0.572
3	O	-0.572
4	H	0.397
5	H	0.397

	x	y	z	Total
	0.000	0.000	-2.634	2.634
CHELPG
AIM
ESP

<r²>	52.039
(<r²>)^1/2	7.214

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

using model chemistry: B97D3/6-31G*

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)