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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	-166.097140
Energy at 298.15K
HF Energy	-165.654997
Nuclear repulsion energy	48.287913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3958	3958
2	A₁	732	732
3	A₁	647	647
4	A₁	298	298
5	A₂	227i	227i
6	B₁	339	339
7	B₂	3956	3956
8	B₂	1511	1511
9	B₂	525	525

Atom	y (Å)	z (Å)
Be1	0.000	0.017
O2	1.452	0.084
O3	-1.452	0.084
H4	2.001	-0.704
H5	-2.001	-0.704

	Be1	O2	O3	H4	H5
Be1		1.4536	1.4536	2.1273	2.1273
O2	1.4536		2.9040	0.9607	3.5421
O3	1.4536	2.9040		3.5421	0.9607
H4	2.1273	0.9607	3.5421		4.0026
H5	2.1273	3.5421	0.9607	4.0026

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

using model chemistry: QCISD(TQ)/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	-166.098060
Energy at 298.15K	-166.099632
HF Energy	-165.655274
Nuclear repulsion energy	48.263426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3936	3936
2	A	725	725
3	A	647	647
4	A	300	300
5	A	248	248
6	B	3935	3935
7	B	1508	1508
8	B	620	620
9	B	297	297

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.455	-0.062
O3	0.000	-1.455	-0.062
H4	0.540	1.946	0.566
H5	-0.540	-1.946	0.566

	Be1	O2	O3	H4	H5
Be1		1.4555	1.4555	2.1064	2.1064
O2	1.4555		2.9105	0.9622	3.5001
O3	1.4555	2.9105		3.5001	0.9622
H4	2.1064	0.9622	3.5001		4.0380
H5	2.1064	3.5001	0.9622	4.0380

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	122.238		Be1	O3	H5	122.238
O2	Be1	O3	174.735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	119.812		Be1	O3	H5	119.812
O2	Be1	O3	177.848

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

using model chemistry: QCISD(TQ)/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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