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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	-166.062993
Energy at 298.15K
HF Energy	-165.633799
Nuclear repulsion energy	48.742803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3906	3791
2	A₁	745	723
3	A₁	572	556
4	A₁	283	274
5	A₂	250i	242i
6	B₁	344	334
7	B₂	3903	3789
8	B₂	1553	1508
9	B₂	423	410

Atom	y (Å)	z (Å)
Be1	0.000	0.015
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		1.4324	1.4324	2.1563	2.1563
O2	1.4324		2.8620	0.9630	3.5566
O3	1.4324	2.8620		3.5566	0.9630
H4	2.1563	0.9630	3.5566		4.0957
H5	2.1563	3.5566	0.9630	4.0957

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

using model chemistry: CCSD(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	-166.064236
Energy at 298.15K	-166.065712
HF Energy	-165.634548
Nuclear repulsion energy	48.704536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3879	3765
2	A	737	715
3	A	577	560
4	A	300	291
5	A	245	237
6	B	3878	3764
7	B	1548	1503
8	B	571	554
9	B	292	284

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	0.575	1.985	0.490
H5	-0.575	-1.985	0.490

	Be1	O2	O3	H4	H5
Be1		1.4351	1.4351	2.1296	2.1296
O2	1.4351		2.8696	0.9648	3.5104
O3	1.4351	2.8696		3.5104	0.9648
H4	2.1296	0.9648	3.5104		4.1335
H5	2.1296	3.5104	0.9648	4.1335

	hartrees
Energy at 0K	-166.058137
Energy at 298.15K
HF Energy	-165.629929
Nuclear repulsion energy	49.480647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	4118	3997
2	Σ_g	802	779
3	Σ_u	4113	3993
4	Σ_u	1677	1627
5	Π_g	313i	303i
5	Π_g	313i	303i
6	Π_u	357	347
6	Π_u	357	347
7	Π_u	314i	305i
7	Π_u	314i	305i

	Be1	O2	O3	H4	H5
Be1		1.3962	1.3962	2.3456	2.3456
O2	1.3962		2.7924	0.9494	3.7418
O3	1.3962	2.7924		3.7418	0.9494
H4	2.3456	0.9494	3.7418		4.6913
H5	2.3456	3.7418	0.9494	4.6913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.272		Be1	O3	H5	127.272
O2	Be1	O3	174.874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.912		Be1	O3	H5	123.912
O2	Be1	O3	177.513

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: CCSD(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)