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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	-166.279748
Energy at 298.15K
HF Energy	-165.719922
Nuclear repulsion energy	48.821943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3999	3794
2	A₁	746	708
3	A₁	604	573
4	A₁	301	286
5	A₂	217i	206i
6	B₁	341	324
7	B₂	3997	3792
8	B₂	1537	1458
9	B₂	497	472

Atom	y (Å)	z (Å)
Be1	0.000	0.002
O2	1.431	0.080
O3	-1.431	0.080
H4	2.053	-0.642
H5	-2.053	-0.642

	Be1	O2	O3	H4	H5
Be1		1.4334	1.4334	2.1513	2.1513
O2	1.4334		2.8627	0.9525	3.5580
O3	1.4334	2.8627		3.5580	0.9525
H4	2.1513	0.9525	3.5580		4.1052
H5	2.1513	3.5580	0.9525	4.1052

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

using model chemistry: QCISD(T)/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	-166.280551
Energy at 298.15K	-166.282076
HF Energy	-165.720405
Nuclear repulsion energy	48.798864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3983	3778
2	A	740	702
3	A	602	571
4	A	310	294
5	A	222	211
6	B	3981	3777
7	B	1536	1457
8	B	587	556
9	B	306	290

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.434	-0.058
O3	0.000	-1.434	-0.058
H4	0.535	2.003	0.489
H5	-0.535	-2.003	0.489

	Be1	O2	O3	H4	H5
Be1		1.4351	1.4351	2.1329	2.1329
O2	1.4351		2.8688	0.9537	3.5215
O3	1.4351	2.8688		3.5215	0.9537
H4	2.1329	0.9537	3.5215		4.1464
H5	2.1329	3.5215	0.9537	4.1464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.597		Be1	O3	H5	127.597
O2	Be1	O3	173.773

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.257		Be1	O3	H5	125.257
O2	Be1	O3	176.296

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

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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