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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	-166.188890
Energy at 298.15K
HF Energy	-165.666112
Nuclear repulsion energy	49.034690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4033	4033
2	A₁	753	753
3	A₁	592	592
4	A₁	291	291
5	A₂	237i	237i
6	B₁	338	338
7	B₂	4031	4031
8	B₂	1563	1563
9	B₂	475	475

Atom	y (Å)	z (Å)
Be1	0.000	0.005
O2	1.424	0.080
O3	-1.424	0.080
H4	2.039	-0.646
H5	-2.039	-0.646

	Be1	O2	O3	H4	H5
Be1		1.4263	1.4263	2.1406	2.1406
O2	1.4263		2.8486	0.9513	3.5388
O3	1.4263	2.8486		3.5388	0.9513
H4	2.1406	0.9513	3.5388		4.0785
H5	2.1406	3.5388	0.9513	4.0785

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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	-166.189984
Energy at 298.15K	-166.191484
HF Energy	-165.666801
Nuclear repulsion energy	49.004793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	4014	4014
2	A	747	747
3	A	590	590
4	A	305	305
5	A	226	226
6	B	4013	4013
7	B	1561	1561
8	B	585	585
9	B	298	298

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.013
O2	0.000	1.428	-0.055
O3	0.000	-1.428	-0.055
H4	0.571	1.987	0.464
H5	-0.571	-1.987	0.464

	Be1	O2	O3	H4	H5
Be1		1.4282	1.4282	2.1213	2.1213
O2	1.4282		2.8552	0.9526	3.5003
O3	1.4282	2.8552		3.5003	0.9526
H4	2.1213	0.9526	3.5003		4.1343
H5	2.1213	3.5003	0.9526	4.1343

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.255		Be1	O3	H5	127.255
O2	Be1	O3	173.968

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.786		Be1	O3	H5	124.786
O2	Be1	O3	176.607

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

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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