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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	-166.432051
Energy at 298.15K
HF Energy	-166.284729
Nuclear repulsion energy	49.005338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4017	4017	61.11
2	A₁	752	752	8.23
3	A₁	601	601	141.23
4	A₁	326	326	9.52
5	A₂	221i	221i	0.00
6	B₁	380	380	83.69
7	B₂	4014	4014	144.68
8	B₂	1546	1546	336.10
9	B₂	467	467	311.08

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.426	0.075
O3	-1.426	0.075
H4	2.035	-0.657
H5	-2.035	-0.657

	Be1	O2	O3	H4	H5
Be1		1.4264	1.4264	2.1475	2.1475
O2	1.4264		2.8513	0.9525	3.5373
O3	1.4264	2.8513		3.5373	0.9525
H4	2.1475	0.9525	3.5373		4.0701
H5	2.1475	3.5373	0.9525	4.0701

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

using model chemistry: B2PLYP/6-311G**

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	-166.432795
Energy at 298.15K	-166.434399
HF Energy	-166.285269
Nuclear repulsion energy	48.983503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3998	3998	38.11
2	A	747	747	3.71
3	A	595	595	92.31
4	A	335	335	25.69
5	A	247	247	108.22
6	B	3996	3996	152.56
7	B	1544	1544	329.93
8	B	568	568	324.83
9	B	332	332	100.57

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.034
O2	0.000	1.428	-0.057
O3	0.000	-1.428	-0.057
H4	0.503	1.991	0.525
H5	-0.503	-1.991	0.525

	Be1	O2	O3	H4	H5
Be1		1.4282	1.4282	2.1286	2.1286
O2	1.4282		2.8560	0.9537	3.5047
O3	1.4282	2.8560		3.5047	0.9537
H4	2.1286	0.9537	3.5047		4.1075
H5	2.1286	3.5047	0.9537	4.1075

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.914		Be1	O3	H5	127.914
O2	Be1	O3	176.273

Number	Element	Mulliken
1	Be	0.377
2	O	-0.457
3	O	-0.457
4	H	0.269
5	H	0.269

	x	y	z	Total
	0.000	0.000	-2.580	2.580
CHELPG
AIM
ESP

<r²>	51.437
(<r²>)^1/2	7.172

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

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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