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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	-164.150075
Energy at 298.15K
HF Energy	-164.150075
Nuclear repulsion energy	49.837236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4059	3592	7.31
2	A₁	896	793	13.16
3	A₁	519	459	100.47
4	A₁	295	261	2.32
5	A₂	366i	324i	0.00
6	B₁	332	294	14.20
7	B₂	4056	3589	26.50
8	B₂	1802	1594	167.55
9	B₂	263	233	306.66

Atom	y (Å)	z (Å)
Be1	0.000	-0.144
O2	1.363	0.096
O3	-1.363	0.096
H4	2.172	-0.479
H5	-2.172	-0.479

	Be1	O2	O3	H4	H5
Be1		1.3839	1.3839	2.1980	2.1980
O2	1.3839		2.7260	0.9926	3.5818
O3	1.3839	2.7260		3.5818	0.9926
H4	2.1980	0.9926	3.5818		4.3447
H5	2.1980	3.5818	0.9926	4.3447

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

using model chemistry: B3PW91/STO-3G

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	-164.152778
Energy at 298.15K	-164.154276
HF Energy	-164.152778
Nuclear repulsion energy	49.444313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3983	3525	4.88
2	A	865	765	8.52
3	A	590	522	47.28
4	A	447	396	58.33
5	A	276	245	0.83
6	B	3987	3529	11.70
7	B	1761	1559	144.43
8	B	532	471	322.03
9	B	294	260	46.31

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.095
O2	0.000	1.387	-0.078
O3	0.000	-1.387	-0.078
H4	0.561	2.034	0.434
H5	-0.561	-2.034	0.434

	Be1	O2	O3	H4	H5
Be1		1.3977	1.3977	2.1375	2.1375
O2	1.3977		2.7739	0.9982	3.5047
O3	1.3977	2.7739		3.5047	0.9982
H4	2.1375	0.9982	3.5047		4.2207
H5	2.1375	3.5047	0.9982	4.2207

	hartrees
Energy at 0K	-164.144608
Energy at 298.15K
HF Energy	-164.144608
Nuclear repulsion energy	50.719069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4200	3717	0.00
2	Σ_g	936	828	0.00
3	Σ_u	4195	3713	127.00
4	Σ_u	1996	1766	287.87
5	Π_g	361i	319i	0.00
5	Π_g	361i	319i	0.00
6	Π_u	323	286	12.77
6	Π_u	323	286	12.77
7	Π_u	427i	378i	172.71
7	Π_u	427i	378i	172.71

	Be1	O2	O3	H4	H5
Be1		1.3425	1.3425	2.3233	2.3233
O2	1.3425		2.6850	0.9808	3.6658
O3	1.3425	2.6850		3.6658	0.9808
H4	2.3233	0.9808	3.6658		4.6465
H5	2.3233	3.6658	0.9808	4.6465

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.650		Be1	O3	H5	134.650
O2	Be1	O3	160.056

Number	Element	Mulliken
1	Be	0.204
2	O	-0.324
3	O	-0.324
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-1.834	1.834
CHELPG
AIM
ESP

<r²>	47.609
(<r²>)^1/2	6.900

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

using model chemistry: B3PW91/STO-3G

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)