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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	-166.345435
Energy at 298.15K
HF Energy	-165.722532
Nuclear repulsion energy	48.841068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4018	4018
2	A₁	739	739
3	A₁	608	608
4	A₁	295	295
5	A₂	215i	215i
6	B₁	344	344
7	B₂	4016	4016
8	B₂	1523	1523
9	B₂	495	495

Atom	y (Å)	z (Å)
Be1	0.000	-0.013
O2	1.430	0.081
O3	-1.430	0.081
H4	2.068	-0.623
H5	-2.068	-0.623

	Be1	O2	O3	H4	H5
Be1		1.4335	1.4335	2.1562	2.1562
O2	1.4335		2.8608	0.9498	3.5688
O3	1.4335	2.8608		3.5688	0.9498
H4	2.1562	0.9498	3.5688		4.1367
H5	2.1562	3.5688	0.9498	4.1367

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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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	hartrees
Energy at 0K	-166.346266
Energy at 298.15K	-166.347735
HF Energy	-165.723207
Nuclear repulsion energy	48.816267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4001	4001
2	A	733	733
3	A	597	597
4	A	310	310
5	A	194	194
6	B	4000	4000
7	B	1522	1522
8	B	589	589
9	B	303	303

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.004
O2	0.000	1.434	-0.056
O3	0.000	-1.434	-0.056
H4	0.566	2.017	0.438
H5	-0.566	-2.017	0.438

	Be1	O2	O3	H4	H5
Be1		1.4351	1.4351	2.1393	2.1393
O2	1.4351		2.8676	0.9510	3.5315
O3	1.4351	2.8676		3.5315	0.9510
H4	2.1393	0.9510	3.5315		4.1897
H5	2.1393	3.5315	0.9510	4.1897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.408		Be1	O3	H5	128.408
O2	Be1	O3	172.426

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.224		Be1	O3	H5	126.224
O2	Be1	O3	175.226

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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