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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	-166.358641
Energy at 298.15K
HF Energy	-166.358641
Nuclear repulsion energy	48.717534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3872	3831	29.49
2	A₁	738	730	10.90
3	A₁	568	562	147.85
4	A₁	319	316	4.82
5	A₂	223i	220i	0.00
6	B₁	371	367	69.95
7	B₂	3869	3829	109.44
8	B₂	1515	1499	304.70
9	B₂	452	448	328.67

Atom	y (Å)	z (Å)
Be1	0.000	0.027
O2	1.432	0.074
O3	-1.432	0.074
H4	2.070	-0.645
H5	-2.070	-0.645

	Be1	O2	O3	H4	H5
Be1		1.4325	1.4325	2.1767	2.1767
O2	1.4325		2.8636	0.9612	3.5752
O3	1.4325	2.8636		3.5752	0.9612
H4	2.1767	0.9612	3.5752		4.1409
H5	2.1767	3.5752	0.9612	4.1409

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

using model chemistry: PBEPBE/6-311G*

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	-166.359433
Energy at 298.15K	-166.360970
HF Energy	-166.359433
Nuclear repulsion energy	48.695053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3808	18.01
2	A	733	725	5.06
3	A	563	558	88.82
4	A	328	324	27.34
5	A	248	245	116.14
6	B	3847	3807	106.63
7	B	1513	1497	298.59
8	B	547	541	343.79
9	B	324	321	93.17

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.033
O2	0.000	1.434	-0.055
O3	0.000	-1.434	-0.055
H4	0.506	2.027	0.509
H5	-0.506	-2.027	0.509

	Be1	O2	O3	H4	H5
Be1		1.4342	1.4342	2.1585	2.1585
O2	1.4342		2.8681	0.9627	3.5432
O3	1.4342	2.8681		3.5432	0.9627
H4	2.1585	0.9627	3.5432		4.1785
H5	2.1585	3.5432	0.9627	4.1785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.774		Be1	O3	H5	129.774
O2	Be1	O3	176.269

Number	Element	Mulliken
1	Be	0.434
2	O	-0.634
3	O	-0.634
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-2.619	2.619
CHELPG
AIM
ESP

<r²>	51.899
(<r²>)^1/2	7.204

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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