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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	-166.433526
Energy at 298.15K	-166.428221
HF Energy	-165.635079
Nuclear repulsion energy	49.269109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4214	3970	39.39
2	A	766	722	4.04
3	A	570	537	131.94
4	A	321	302	76.21
5	A	205	193	155.46
6	B	4211	3968	193.07
7	B	1592	1500	438.23
8	B	570	537	455.98
9	B	304	286	125.99

Atom	y (Å)	z (Å)
Be1	0.000	0.015
O2	1.432	0.078
O3	-1.432	0.078
H4	2.054	-0.655
H5	-2.054	-0.655

	Be1	O2	O3	H4	H5
Be1		1.4337	1.4337	2.1606	2.1606
O2	1.4337		2.8647	0.9614	3.5627
O3	1.4337	2.8647		3.5627	0.9614
H4	2.1606	0.9614	3.5627		4.1082
H5	2.1606	3.5627	0.9614	4.1082

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

using model chemistry: G3

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	-166.432994
Energy at 298.15K	-166.434674
HF Energy	-165.635906
Nuclear repulsion energy	49.249412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4217	3973	38.91
2	A	766	722	2.81
3	A	566	533	144.23
4	A	318	299	65.60
5	A	202	191	155.97
6	B	4214	3971	195.61
7	B	1594	1502	439.09
8	B	563	530	448.25
9	B	305	287	119.02

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.023
O2	0.000	1.436	-0.056
O3	0.000	-1.436	-0.056
H4	0.567	1.992	0.490
H5	-0.567	-1.992	0.490

	Be1	O2	O3	H4	H5
Be1		1.4363	1.4363	2.1334	2.1334
O2	1.4363		2.8719	0.9633	3.5168
O3	1.4363	2.8719		3.5168	0.9633
H4	2.1334	0.9633	3.5168		4.1416
H5	2.1334	3.5168	0.9633	4.1416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.938		Be1	O3	H5	130.938
O2	Be1	O3	177.039

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.356		Be1	O3	H5	128.356
O2	Be1	O3	178.581

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

using model chemistry: G3

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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