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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	-166.468892
Energy at 298.15K
HF Energy	-166.468892
Nuclear repulsion energy	49.293300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4058	3886	59.92
2	A₁	761	729	8.79
3	A₁	577	553	149.87
4	A₁	302	290	6.83
5	A₂	216i	207i	0.00
6	B₁	351	336	65.37
7	B₂	4055	3884	160.83
8	B₂	1573	1506	332.72
9	B₂	461	442	288.71

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.415	0.075
O3	-1.415	0.075
H4	2.052	-0.628
H5	-2.052	-0.628

	Be1	O2	O3	H4	H5
Be1		1.4165	1.4165	2.1501	2.1501
O2	1.4165		2.8304	0.9483	3.5378
O3	1.4165	2.8304		3.5378	0.9483
H4	2.1501	0.9483	3.5378		4.1043
H5	2.1501	3.5378	0.9483	4.1043

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

using model chemistry: B1B95/6-31G(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	-166.469722
Energy at 298.15K	-166.471229
HF Energy	-166.469722
Nuclear repulsion energy	49.269792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4040	3869	30.16
2	A	756	724	3.00
3	A	573	549	78.60
4	A	318	305	39.75
5	A	221	211	111.30
6	B	4038	3867	174.74
7	B	1571	1504	324.81
8	B	567	543	333.63
9	B	312	299	75.50

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.017
O2	0.000	1.418	-0.052
O3	0.000	-1.418	-0.052
H4	0.549	2.006	0.451
H5	-0.549	-2.006	0.451

	Be1	O2	O3	H4	H5
Be1		1.4182	1.4182	2.1319	2.1319
O2	1.4182		2.8356	0.9495	3.5040
O3	1.4182	2.8356		3.5040	0.9495
H4	2.1319	0.9495	3.5040		4.1597
H5	2.1319	3.5040	0.9495	4.1597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.727		Be1	O3	H5	129.727
O2	Be1	O3	175.065

Number	Element	Mulliken
1	Be	-0.110
2	O	-0.256
3	O	-0.256
4	H	0.312
5	H	0.312

	x	y	z	Total
	0.000	0.000	-2.328	2.328
CHELPG
AIM
ESP

<r²>	50.597
(<r²>)^1/2	7.113

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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