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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	-166.398908
Energy at 298.15K
HF Energy	-166.398908
Nuclear repulsion energy	49.034698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4052	4052	54.03
2	A₁	747	747	5.87
3	A₁	583	583	174.48
4	A₁	294	294	9.31
5	A₂	205i	205i	0.00
6	B₁	345	345	61.57
7	B₂	4049	4049	174.51
8	B₂	1539	1539	405.13
9	B₂	475	475	271.25

Atom	y (Å)	z (Å)
Be1	0.000	-0.001
O2	1.423	0.076
O3	-1.423	0.076
H4	2.081	-0.607
H5	-2.081	-0.607

	Be1	O2	O3	H4	H5
Be1		1.4252	1.4252	2.1678	2.1678
O2	1.4252		2.8462	0.9491	3.5705
O3	1.4252	2.8462		3.5705	0.9491
H4	2.1678	0.9491	3.5705		4.1626
H5	2.1678	3.5705	0.9491	4.1626

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-166.399634
Energy at 298.15K	-166.401093
HF Energy	-166.399634
Nuclear repulsion energy	49.019371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4037	4037	25.17
2	A	743	743	1.70
3	A	574	574	89.89
4	A	313	313	37.07
5	A	197	197	128.39
6	B	4035	4035	188.83
7	B	1539	1539	395.96
8	B	569	569	336.52
9	B	306	306	70.95

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.000
O2	0.000	1.426	-0.053
O3	0.000	-1.426	-0.053
H4	0.551	2.037	0.421
H5	-0.551	-2.037	0.421

	Be1	O2	O3	H4	H5
Be1		1.4265	1.4265	2.1522	2.1522
O2	1.4265		2.8510	0.9500	3.5382
O3	1.4265	2.8510		3.5382	0.9500
H4	2.1522	0.9500	3.5382		4.2208
H5	2.1522	3.5382	0.9500	4.2208

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.790		Be1	O3	H5	130.790
O2	Be1	O3	173.762

Number	Element	Mulliken
1	Be	0.311
2	O	-0.318
3	O	-0.318
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.000	0.000	-2.354	2.354
CHELPG
AIM
ESP

<r²>	51.483
(<r²>)^1/2	7.175

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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