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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	-166.174762
Energy at 298.15K
HF Energy	-165.666347
Nuclear repulsion energy	49.102348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4065	3843	58.12
2	A₁	758	717	10.19
3	A₁	595	562	149.36
4	A₁	293	277	11.39
5	A₂	233i	221i	0.00
6	B₁	342	323	66.43
7	B₂	4062	3841	151.29
8	B₂	1571	1485	329.19
9	B₂	478	452	302.33

Atom	y (Å)	z (Å)
Be1	0.000	0.007
O2	1.422	0.078
O3	-1.422	0.078
H4	2.043	-0.640
H5	-2.043	-0.640

	Be1	O2	O3	H4	H5
Be1		1.4241	1.4241	2.1430	2.1430
O2	1.4241		2.8447	0.9493	3.5390
O3	1.4241	2.8447		3.5390	0.9493
H4	2.1430	0.9493	3.5390		4.0859
H5	2.1430	3.5390	0.9493	4.0859

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

using model chemistry: CCSD/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	-166.175806
Energy at 298.15K	-166.177324
HF Energy	-165.667061
Nuclear repulsion energy	49.077329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4047	3826	28.48
2	A	752	711	3.34
3	A	591	559	73.40
4	A	310	293	48.20
5	A	228	215	121.56
6	B	4045	3825	166.74
7	B	1570	1484	321.74
8	B	586	554	345.96
9	B	302	286	80.10

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.014
O2	0.000	1.425	-0.053
O3	0.000	-1.425	-0.053
H4	0.568	1.993	0.455
H5	-0.568	-1.993	0.455

	Be1	O2	O3	H4	H5
Be1		1.4259	1.4259	2.1249	2.1249
O2	1.4259		2.8506	0.9505	3.5025
O3	1.4259	2.8506		3.5025	0.9505
H4	2.1249	0.9505	3.5025		4.1453
H5	2.1249	3.5025	0.9505	4.1453

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.960		Be1	O3	H5	127.960
O2	Be1	O3	174.277

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.621		Be1	O3	H5	125.621
O2	Be1	O3	176.836

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

using model chemistry: CCSD/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)