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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	-166.210204
Energy at 298.15K
HF Energy	-165.720587
Nuclear repulsion energy	49.280294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4191	3863	61.26
2	A₁	766	706	4.21
3	A₁	518	477	224.31
4	A₁	286	264	8.99
5	A₂	184i	170i	0.00
6	B₁	338	311	73.91
7	B₂	4188	3860	212.08
8	B₂	1571	1449	459.80
9	B₂	417	384	267.41

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.415	0.071
O3	-1.415	0.071
H4	2.115	-0.558
H5	-2.115	-0.558

	Be1	O2	O3	H4	H5
Be1		1.4174	1.4174	2.1856	2.1856
O2	1.4174		2.8306	0.9409	3.5858
O3	1.4174	2.8306		3.5858	0.9409
H4	2.1856	0.9409	3.5858		4.2296
H5	2.1856	3.5858	0.9409	4.2296

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

using model chemistry: CISD/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	-166.210765
Energy at 298.15K	-166.212086
HF Energy	-165.721178
Nuclear repulsion energy	49.255734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4179	3852	28.50
2	A	762	702	1.41
3	A	508	469	108.19
4	A	307	283	40.62
5	A	173	159	155.85
6	B	4176	3849	230.96
7	B	1570	1448	452.54
8	B	500	461	367.81
9	B	296	273	75.09

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	0.520	2.072	0.387
H5	-0.520	-2.072	0.387

	Be1	O2	O3	H4	H5
Be1		1.4190	1.4190	2.1708	2.1708
O2	1.4190		2.8363	0.9416	3.5552
O3	1.4190	2.8363		3.5552	0.9416
H4	2.1708	0.9416	3.5552		4.2719
H5	2.1708	3.5552	0.9416	4.2719

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.894		Be1	O3	H5	134.894
O2	Be1	O3	173.734

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.708		Be1	O3	H5	132.708
O2	Be1	O3	176.145

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

using model chemistry: CISD/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)