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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	-166.602988
Energy at 298.15K
HF Energy	-166.602988
Nuclear repulsion energy	48.967794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4003	4003	49.09
2	A₁	744	744	4.60
3	A₁	570	570	181.08
4	A₁	298	298	6.97
5	A₂	209i	209i	0.00
6	B₁	344	344	52.74
7	B₂	4001	4001	177.23
8	B₂	1531	1531	411.47
9	B₂	464	464	267.78

Atom	y (Å)	z (Å)
Be1	0.000	-0.009
O2	1.424	0.076
O3	-1.424	0.076
H4	2.104	-0.589
H5	-2.104	-0.589

	Be1	O2	O3	H4	H5
Be1		1.4261	1.4261	2.1822	2.1822
O2	1.4261		2.8472	0.9513	3.5895
O3	1.4261	2.8472		3.5895	0.9513
H4	2.1822	0.9513	3.5895		4.2074
H5	2.1822	3.5895	0.9513	4.2074

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-166.603715
Energy at 298.15K	-166.605162
HF Energy	-166.603715
Nuclear repulsion energy	48.951000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3989	3989	22.83
2	A	740	740	1.39
3	A	562	562	91.96
4	A	314	314	30.98
5	A	198	198	134.60
6	B	3987	3987	187.70
7	B	1531	1531	401.86
8	B	558	558	337.87
9	B	308	308	67.23

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.004
O2	0.000	1.426	-0.052
O3	0.000	-1.426	-0.052
H4	0.543	2.057	0.409
H5	-0.543	-2.057	0.409

	Be1	O2	O3	H4	H5
Be1		1.4274	1.4274	2.1662	2.1662
O2	1.4274		2.8526	0.9522	3.5559
O3	1.4274	2.8526		3.5559	0.9522
H4	2.1662	0.9522	3.5559		4.2561
H5	2.1662	3.5559	0.9522	4.2561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.224		Be1	O3	H5	132.224
O2	Be1	O3	173.168

Number	Element	Mulliken
1	Be	0.297
2	O	-0.298
3	O	-0.298
4	H	0.149
5	H	0.149

	x	y	z	Total
	0.000	0.000	-2.339	2.339
CHELPG
AIM
ESP

<r²>	51.683
(<r²>)^1/2	7.189

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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