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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	-166.174782
Energy at 298.15K
HF Energy	-165.684014
Nuclear repulsion energy	48.987743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4024	3811	46.53
2	A₁	758	718	9.63
3	A₁	580	549	183.18
4	A₁	326	309	2.95
5	A₂	234i	222i	0.00
6	B₁	387	367	92.58
7	B₂	4022	3809	153.67
8	B₂	1558	1475	338.97
9	B₂	445	421	357.39

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.426	0.073
O3	-1.426	0.073
H4	2.057	-0.639
H5	-2.057	-0.639

	Be1	O2	O3	H4	H5
Be1		1.4264	1.4264	2.1630	2.1630
O2	1.4264		2.8515	0.9513	3.5550
O3	1.4264	2.8515		3.5550	0.9513
H4	2.1630	0.9513	3.5550		4.1146
H5	2.1630	3.5550	0.9513	4.1146

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

using model chemistry: MP2=FULL/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	-166.175683
Energy at 298.15K	-166.177285
HF Energy	-165.684626
Nuclear repulsion energy	48.968007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4007	3795	26.75
2	A	754	714	4.68
3	A	577	547	109.22
4	A	342	324	36.63
5	A	256	243	144.62
6	B	4005	3794	160.85
7	B	1557	1475	334.44
8	B	563	534	380.06
9	B	330	313	120.57

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.428	-0.052
O3	0.000	-1.428	-0.052
H4	0.521	2.015	0.487
H5	-0.521	-2.015	0.487

	Be1	O2	O3	H4	H5
Be1		1.4280	1.4280	2.1459	2.1459
O2	1.4280		2.8558	0.9524	3.5237
O3	1.4280	2.8558		3.5237	0.9524
H4	2.1459	0.9524	3.5237		4.1625
H5	2.1459	3.5237	0.9524	4.1625

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.843		Be1	O3	H5	129.843
O2	Be1	O3	176.493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.573		Be1	O3	H5	127.573
O2	Be1	O3	178.660

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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