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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	-166.442497
Energy at 298.15K
HF Energy	-166.442497
Nuclear repulsion energy	48.766126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3927	3927	42.28
2	A₁	735	735	11.18
3	A₁	607	607	118.61
4	A₁	305	305	9.17
5	A₂	220i	220i	0.00
6	B₁	342	342	44.71
7	B₂	3924	3924	125.29
8	B₂	1521	1521	288.52
9	B₂	503	503	276.22

Atom	y (Å)	z (Å)
Be1	0.000	0.001
O2	1.432	0.081
O3	-1.432	0.081
H4	2.052	-0.647
H5	-2.052	-0.647

	Be1	O2	O3	H4	H5
Be1		1.4345	1.4345	2.1517	2.1517
O2	1.4345		2.8645	0.9558	3.5593
O3	1.4345	2.8645		3.5593	0.9558
H4	2.1517	0.9558	3.5593		4.1035
H5	2.1517	3.5593	0.9558	4.1035

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

using model chemistry: B97D3/6-31G(2df,p)

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	-166.443381
Energy at 298.15K	-166.444905
HF Energy	-166.443381
Nuclear repulsion energy	48.746541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3903	23.44
2	A	730	730	4.16
3	A	598	598	64.85
4	A	312	312	27.77
5	A	224	224	97.01
6	B	3901	3901	130.28
7	B	1521	1521	281.11
8	B	589	589	303.72
9	B	312	312	64.50

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.011
O2	0.000	1.435	-0.058
O3	0.000	-1.435	-0.058
H4	0.549	2.002	0.484
H5	-0.549	-2.002	0.484

	Be1	O2	O3	H4	H5
Be1		1.4359	1.4359	2.1339	2.1339
O2	1.4359		2.8703	0.9571	3.5226
O3	1.4359	2.8703		3.5226	0.9571
H4	2.1339	0.9571	3.5226		4.1516
H5	2.1339	3.5226	0.9571	4.1516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.212		Be1	O3	H5	127.212
O2	Be1	O3	173.617

Number	Element	Mulliken
1	Be	-0.127
2	O	-0.236
3	O	-0.236
4	H	0.299
5	H	0.299

	x	y	z	Total
	0.000	0.000	-2.323	2.323
CHELPG
AIM
ESP

<r²>	51.574
(<r²>)^1/2	7.182

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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