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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	-166.208130
Energy at 298.15K
HF Energy	-165.720615
Nuclear repulsion energy	49.301096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4201	3881	62.74
2	A₁	767	709	4.30
3	A₁	515	476	228.48
4	A₁	287	265	8.61
5	A₂	183i	169i	0.00
6	B₁	339	313	75.83
7	B₂	4197	3878	217.63
8	B₂	1574	1454	463.93
9	B₂	414	383	266.73

Atom	y (Å)	z (Å)
Be1	0.000	-0.005
O2	1.415	0.071
O3	-1.415	0.071
H4	2.117	-0.555
H5	-2.117	-0.555

	Be1	O2	O3	H4	H5
Be1		1.4167	1.4167	2.1868	2.1868
O2	1.4167		2.8294	0.9403	3.5862
O3	1.4167	2.8294		3.5862	0.9403
H4	2.1868	0.9403	3.5862		4.2330
H5	2.1868	3.5862	0.9403	4.2330

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

using model chemistry: CID/6-311+G(3df,2p)

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	-166.208678
Energy at 298.15K	-166.209997
HF Energy	-165.721204
Nuclear repulsion energy	49.276194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4189	3871	29.25
2	A	763	705	1.45
3	A	506	468	110.89
4	A	307	284	40.72
5	A	172	159	156.50
6	B	4186	3868	237.12
7	B	1573	1453	456.46
8	B	498	460	369.86
9	B	296	274	75.65

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.001
O2	0.000	1.418	-0.048
O3	0.000	-1.418	-0.048
H4	0.517	2.074	0.385
H5	-0.517	-2.074	0.385

	Be1	O2	O3	H4	H5
Be1		1.4183	1.4183	2.1719	2.1719
O2	1.4183		2.8350	0.9411	3.5559
O3	1.4183	2.8350		3.5559	0.9411
H4	2.1719	0.9411	3.5559		4.2745
H5	2.1719	3.5559	0.9411	4.2745

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.207		Be1	O3	H5	135.207
O2	Be1	O3	173.864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.989		Be1	O3	H5	132.989
O2	Be1	O3	176.222

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

using model chemistry: CID/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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