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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-165.720841
Energy at 298.15K
HF Energy	-165.720841
Nuclear repulsion energy	49.536463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4324	3929	76.08
2	A₁	782	710	8.63
3	A₁	562	511	241.30
4	A₁	300	273	12.10
5	A₂	186i	169i	0.00
6	B₁	358	325	111.34
7	B₂	4321	3926	225.79
8	B₂	1598	1452	481.16
9	B₂	460	418	280.81

Atom	y (Å)	z (Å)
Be1	0.000	0.013
O2	1.410	0.067
O3	-1.410	0.067
H4	2.094	-0.566
H5	-2.094	-0.566

	Be1	O2	O3	H4	H5
Be1		1.4114	1.4114	2.1730	2.1730
O2	1.4114		2.8208	0.9321	3.5615
O3	1.4114	2.8208		3.5615	0.9321
H4	2.1730	0.9321	3.5615		4.1887
H5	2.1730	3.5615	0.9321	4.1887

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-165.721409
Energy at 298.15K	-165.722838
HF Energy	-165.721409
Nuclear repulsion energy	49.515515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4313	3919	34.52
2	A	778	707	2.62
3	A	553	502	123.86
4	A	326	296	58.23
5	A	166	150	157.27
6	B	4311	3917	255.34
7	B	1597	1451	475.25
8	B	549	499	397.09
9	B	315	286	86.83

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.412	-0.045
O3	0.000	-1.412	-0.045
H4	0.514	2.060	0.387
H5	-0.514	-2.060	0.387

	Be1	O2	O3	H4	H5
Be1		1.4128	1.4128	2.1601	2.1601
O2	1.4128		2.8249	0.9328	3.5366
O3	1.4128	2.8249		3.5366	0.9328
H4	2.1601	0.9328	3.5366		4.2457
H5	2.1601	3.5366	0.9328	4.2457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.011		Be1	O3	H5	135.011
O2	Be1	O3	175.621

Number	Element	Mulliken
1	Be	0.215
2	O	-0.291
3	O	-0.291
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	-2.344	2.344
CHELPG
AIM
ESP

<r²>	50.904
(<r²>)^1/2	7.135

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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