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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	-166.307817
Energy at 298.15K
HF Energy	-166.307817
Nuclear repulsion energy	48.942545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3974	3787	53.08
2	A₁	744	709	6.25
3	A₁	590	562	177.34
4	A₁	272	260	6.45
5	A₂	233i	222i	0.00
6	B₁	330	315	68.56
7	B₂	3971	3785	129.33
8	B₂	1554	1481	346.92
9	B₂	456	434	334.41

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.426	0.079
O3	-1.426	0.079
H4	2.033	-0.661
H5	-2.033	-0.661

	Be1	O2	O3	H4	H5
Be1		1.4278	1.4278	2.1425	2.1425
O2	1.4278		2.8528	0.9566	3.5373
O3	1.4278	2.8528		3.5373	0.9566
H4	2.1425	0.9566	3.5373		4.0653
H5	2.1425	3.5373	0.9566	4.0653

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

using model chemistry: PBE1PBE/6-31G**

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	-166.308861
Energy at 298.15K	-166.310324
HF Energy	-166.308861
Nuclear repulsion energy	48.916443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3948	3763	28.31
2	A	738	703	1.94
3	A	589	561	95.31
4	A	288	275	52.46
5	A	236	225	110.87
6	B	3947	3762	135.59
7	B	1550	1477	337.74
8	B	581	553	372.48
9	B	284	271	91.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.025
O2	0.000	1.430	-0.056
O3	0.000	-1.430	-0.056
H4	0.565	1.973	0.496
H5	-0.565	-1.973	0.496

	Be1	O2	O3	H4	H5
Be1		1.4300	1.4300	2.1172	2.1172
O2	1.4300		2.8593	0.9583	3.4930
O3	1.4300	2.8593		3.4930	0.9583
H4	2.1172	0.9583	3.4930		4.1045
H5	2.1172	3.4930	0.9583	4.1045

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.807		Be1	O3	H5	126.807
O2	Be1	O3	174.960

Number	Element	Mulliken
1	Be	0.353
2	O	-0.593
3	O	-0.593
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-2.686	2.686
CHELPG
AIM
ESP

<r²>	51.118
(<r²>)^1/2	7.150

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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