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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-166.063468
Energy at 298.15K
HF Energy	-165.633778
Nuclear repulsion energy	48.733695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3903	3903
2	A₁	744	744
3	A₁	572	572
4	A₁	282	282
5	A₂	250i	250i
6	B₁	344	344
7	B₂	3901	3901
8	B₂	1552	1552
9	B₂	424	424

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.431	0.079
O3	-1.431	0.079
H4	2.048	-0.661
H5	-2.048	-0.661

	Be1	O2	O3	H4	H5
Be1		1.4328	1.4328	2.1562	2.1562
O2	1.4328		2.8626	0.9631	3.5569
O3	1.4328	2.8626		3.5569	0.9631
H4	2.1562	0.9631	3.5569		4.0957
H5	2.1562	3.5569	0.9631	4.0957

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

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-166.064717
Energy at 298.15K	-166.066192
HF Energy	-165.634526
Nuclear repulsion energy	48.695079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3877	3877
2	A	736	736
3	A	577	577
4	A	299	299
5	A	245	245
6	B	3875	3875
7	B	1547	1547
8	B	571	571
9	B	292	292

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.024
O2	0.000	1.435	-0.055
O3	0.000	-1.435	-0.055
H4	0.576	1.985	0.490
H5	-0.576	-1.985	0.490

	Be1	O2	O3	H4	H5
Be1		1.4355	1.4355	2.1295	2.1295
O2	1.4355		2.8703	0.9649	3.5107
O3	1.4355	2.8703		3.5107	0.9649
H4	2.1295	0.9649	3.5107		4.1331
H5	2.1295	3.5107	0.9649	4.1331

	hartrees
Energy at 0K	-166.058583
Energy at 298.15K
HF Energy	-165.629920
Nuclear repulsion energy	49.473028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	4117	4117
2	Σ_g	801	801
3	Σ_u	4112	4112
4	Σ_u	1675	1675
5	Π_g	313i	313i
5	Π_g	313i	313i
6	Π_u	357	357
6	Π_u	357	357
7	Π_u	315i	315i
7	Π_u	315i	315i

	Be1	O2	O3	H4	H5
Be1		1.3964	1.3964	2.3459	2.3459
O2	1.3964		2.7929	0.9495	3.7424
O3	1.3964	2.7929		3.7424	0.9495
H4	2.3459	0.9495	3.7424		4.6919
H5	2.3459	3.7424	0.9495	4.6919

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.210		Be1	O3	H5	127.210
O2	Be1	O3	174.804

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.850		Be1	O3	H5	123.850
O2	Be1	O3	177.469

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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