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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	-166.326596
Energy at 298.15K
HF Energy	-165.720247
Nuclear repulsion energy	49.240062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4103	4103	47.51
2	A₁	759	759	3.44
3	A₁	478	478	224.18
4	A₁	283	283	4.03
5	A₂	184i	184i	0.00
6	B₁	331	331	52.21
7	B₂	4101	4101	207.00
8	B₂	1551	1551	449.73
9	B₂	373	373	258.16

Atom	y (Å)	z (Å)
Be1	0.000	-0.020
O2	1.414	0.072
O3	-1.414	0.072
H4	2.138	-0.536
H5	-2.138	-0.536

	Be1	O2	O3	H4	H5
Be1		1.4165	1.4165	2.1992	2.1992
O2	1.4165		2.8270	0.9457	3.6031
O3	1.4165	2.8270		3.6031	0.9457
H4	2.1992	0.9457	3.6031		4.2758
H5	2.1992	3.6031	0.9457	4.2758

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

using model chemistry: CCSD=FULL/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	-166.327127
Energy at 298.15K	-166.328363
HF Energy	-165.720868
Nuclear repulsion energy	49.199006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4088	4088	22.50
2	A	754	754	1.12
3	A	468	468	103.83
4	A	299	299	24.65
5	A	175	175	160.96
6	B	4086	4086	214.70
7	B	1547	1547	439.85
8	B	460	460	353.35
9	B	286	286	68.82

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.010
O2	0.000	1.417	-0.050
O3	0.000	-1.417	-0.050
H4	0.514	2.088	0.377
H5	-0.514	-2.088	0.377

	Be1	O2	O3	H4	H5
Be1		1.4187	1.4187	2.1815	2.1815
O2	1.4187		2.8349	0.9467	3.5685
O3	1.4187	2.8349		3.5685	0.9467
H4	2.1815	0.9467	3.5685		4.3007
H5	2.1815	3.5685	0.9467	4.3007

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.261		Be1	O3	H5	136.261
O2	Be1	O3	172.535

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.531		Be1	O3	H5	133.531
O2	Be1	O3	175.189

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

using model chemistry: CCSD=FULL/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)