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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	-166.102374
Energy at 298.15K
HF Energy	-165.655113
Nuclear repulsion energy	48.324225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3966	3820
2	A₁	730	703
3	A₁	642	618
4	A₁	295	284
5	A₂	226i	218i
6	B₁	335	323
7	B₂	3964	3818
8	B₂	1507	1451
9	B₂	518	499

Atom	y (Å)	z (Å)
Be1	0.000	0.013
O2	1.451	0.084
O3	-1.451	0.084
H4	2.005	-0.699
H5	-2.005	-0.699

	Be1	O2	O3	H4	H5
Be1		1.4523	1.4523	2.1281	2.1281
O2	1.4523		2.9012	0.9599	3.5436
O3	1.4523	2.9012		3.5436	0.9599
H4	2.1281	0.9599	3.5436		4.0107
H5	2.1281	3.5436	0.9599	4.0107

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

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

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	-166.103271
Energy at 298.15K	-166.104828
HF Energy	-165.655398
Nuclear repulsion energy	48.296302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3944	3799
2	A	723	696
3	A	642	618
4	A	297	286
5	A	248	239
6	B	3943	3797
7	B	1504	1449
8	B	614	591
9	B	294	283

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.032
O2	0.000	1.454	-0.062
O3	0.000	-1.454	-0.062
H4	0.537	1.948	0.564
H5	-0.537	-1.948	0.564

	Be1	O2	O3	H4	H5
Be1		1.4544	1.4544	2.1069	2.1069
O2	1.4544		2.9082	0.9614	3.5009
O3	1.4544	2.9082		3.5009	0.9614
H4	2.1069	0.9614	3.5009		4.0417
H5	2.1069	3.5009	0.9614	4.0417

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	122.504		Be1	O3	H5	122.504
O2	Be1	O3	174.403

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	120.024		Be1	O3	H5	120.024
O2	Be1	O3	177.623

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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