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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	-166.318739
Energy at 298.15K
HF Energy	-165.720339
Nuclear repulsion energy	49.024983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4029	3859
2	A₁	754	723
3	A₁	572	548
4	A₁	317	303
5	A₂	209i	200i
6	B₁	374	358
7	B₂	4026	3857
8	B₂	1554	1488
9	B₂	450	431

Atom	y (Å)	z (Å)
Be1	0.000	-0.000
O2	1.424	0.079
O3	-1.424	0.079
H4	2.059	-0.628
H5	-2.059	-0.628

	Be1	O2	O3	H4	H5
Be1		1.4263	1.4263	2.1525	2.1525
O2	1.4263		2.8483	0.9500	3.5540
O3	1.4263	2.8483		3.5540	0.9500
H4	2.1525	0.9500	3.5540		4.1178
H5	2.1525	3.5540	0.9500	4.1178

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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	-166.319451
Energy at 298.15K	-166.320985
HF Energy	-165.720798
Nuclear repulsion energy	48.991549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4009	3840
2	A	748	717
3	A	576	552
4	A	329	315
5	A	221	211
6	B	4007	3839
7	B	1552	1486
8	B	557	534
9	B	322	309

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.009
O2	0.000	1.428	-0.059
O3	0.000	-1.428	-0.059
H4	0.520	2.007	0.488
H5	-0.520	-2.007	0.488

	Be1	O2	O3	H4	H5
Be1		1.4284	1.4284	2.1322	2.1322
O2	1.4284		2.8551	0.9514	3.5167
O3	1.4284	2.8551		3.5167	0.9514
H4	2.1322	0.9514	3.5167		4.1472
H5	2.1322	3.5167	0.9514	4.1472

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.750		Be1	O3	H5	128.750
O2	Be1	O3	173.650

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.086		Be1	O3	H5	126.086
O2	Be1	O3	176.026

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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