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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	-166.345666
Energy at 298.15K
HF Energy	-165.720007
Nuclear repulsion energy	49.136247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4060	4060
2	A₁	753	753
3	A₁	476	476
4	A₁	281	281
5	A₂	186i	186i
6	B₁	326	326
7	B₂	4059	4059
8	B₂	1538	1538
9	B₂	371	371

Atom	y (Å)	z (Å)
Be1	0.000	-0.026
O2	1.416	0.074
O3	-1.416	0.074
H4	2.137	-0.542
H5	-2.137	-0.542

	Be1	O2	O3	H4	H5
Be1		1.4197	1.4197	2.1987	2.1987
O2	1.4197		2.8324	0.9484	3.6066
O3	1.4197	2.8324		3.6066	0.9484
H4	2.1987	0.9484	3.6066		4.2747
H5	2.1987	3.6066	0.9484	4.2747

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

using model chemistry: CCSD(T)=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	-166.346205
Energy at 298.15K	-166.347408
HF Energy	-165.720632
Nuclear repulsion energy	49.091987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4045	4045
2	A	747	747
3	A	462	462
4	A	294	294
5	A	173	173
6	B	4043	4043
7	B	1534	1534
8	B	453	453
9	B	280	280

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.013
O2	0.000	1.420	-0.052
O3	0.000	-1.420	-0.052
H4	0.517	2.086	0.386
H5	-0.517	-2.086	0.386

	Be1	O2	O3	H4	H5
Be1		1.4220	1.4220	2.1810	2.1810
O2	1.4220		2.8410	0.9494	3.5711
O3	1.4220	2.8410		3.5711	0.9494
H4	2.1810	0.9494	3.5711		4.2978
H5	2.1810	3.5711	0.9494	4.2978

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.456		Be1	O3	H5	135.456
O2	Be1	O3	171.917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.776		Be1	O3	H5	132.776
O2	Be1	O3	174.792

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

using model chemistry: CCSD(T)=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)