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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	-166.259769
Energy at 298.15K
HF Energy	-165.720047
Nuclear repulsion energy	49.034332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4082	3850	49.72
2	A₁	752	709	3.79
3	A₁	521	492	204.07
4	A₁	286	270	8.84
5	A₂	192i	181i	0.00
6	B₁	333	314	58.46
7	B₂	4081	3848	185.32
8	B₂	1544	1456	436.66
9	B₂	420	396	267.02

Atom	y (Å)	z (Å)
Be1	0.000	-0.016
O2	1.422	0.075
O3	-1.422	0.075
H4	2.117	-0.568
H5	-2.117	-0.568

	Be1	O2	O3	H4	H5
Be1		1.4245	1.4245	2.1884	2.1884
O2	1.4245		2.8433	0.9476	3.5970
O3	1.4245	2.8433		3.5970	0.9476
H4	2.1884	0.9476	3.5970		4.2348
H5	2.1884	3.5970	0.9476	4.2348

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

using model chemistry: CCSD/6-311+G(3df,2p)

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	-166.260392
Energy at 298.15K	-166.261716
HF Energy	-165.720647
Nuclear repulsion energy	49.005800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4069	3837	23.13
2	A	748	705	1.23
3	A	513	483	95.26
4	A	303	286	33.59
5	A	181	170	152.67
6	B	4067	3836	197.68
7	B	1542	1455	428.89
8	B	504	475	351.67
9	B	292	275	70.19

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.006
O2	0.000	1.425	-0.051
O3	0.000	-1.425	-0.051
H4	0.534	2.070	0.395
H5	-0.534	-2.070	0.395

	Be1	O2	O3	H4	H5
Be1		1.4262	1.4262	2.1725	2.1725
O2	1.4262		2.8501	0.9485	3.5632
O3	1.4262	2.8501		3.5632	0.9485
H4	2.1725	0.9485	3.5632		4.2747
H5	2.1725	3.5632	0.9485	4.2747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.601		Be1	O3	H5	133.601
O2	Be1	O3	172.719

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.315		Be1	O3	H5	131.315
O2	Be1	O3	175.411

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

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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