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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	-166.480446
Energy at 298.15K
HF Energy	-166.480446
Nuclear repulsion energy	48.849254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4111	3915	61.34
2	A₁	741	706	3.74
3	A₁	510	486	289.78
4	A₁	285	272	0.95
5	A₂	192i	183i	0.00
6	B₁	391	372	104.49
7	B₂	4109	3913	213.82
8	B₂	1548	1474	489.79
9	B₂	350	334	260.39

Atom	y (Å)	z (Å)
Be1	0.000	0.009
O2	1.427	0.066
O3	-1.427	0.066
H4	2.152	-0.548
H5	-2.152	-0.548

	Be1	O2	O3	H4	H5
Be1		1.4282	1.4282	2.2228	2.2228
O2	1.4282		2.8542	0.9501	3.6312
O3	1.4282	2.8542		3.6312	0.9501
H4	2.2228	0.9501	3.6312		4.3033
H5	2.2228	3.6312	0.9501	4.3033

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

using model chemistry: wB97X-D/6-31+G**

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	-166.480997
Energy at 298.15K	-166.482282
HF Energy	-166.480997
Nuclear repulsion energy	48.819203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4098	3902	26.70
2	A	736	701	0.96
3	A	489	466	173.40
4	A	326	310	14.22
5	A	154	147	195.12
6	B	4096	3901	232.15
7	B	1540	1467	480.48
8	B	496	472	372.41
9	B	304	289	119.10

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.011
O2	0.000	1.430	-0.043
O3	0.000	-1.430	-0.043
H4	0.524	2.109	0.367
H5	-0.524	-2.109	0.367

	Be1	O2	O3	H4	H5
Be1		1.4301	1.4301	2.2059	2.2059
O2	1.4301		2.8595	0.9511	3.6009
O3	1.4301	2.8595		3.6009	0.9511
H4	2.2059	0.9511	3.6009		4.3466
H5	2.2059	3.6009	0.9511	4.3466

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.417		Be1	O3	H5	137.417
O2	Be1	O3	175.439

Number	Element	Mulliken
1	Be	1.054
2	O	-0.906
3	O	-0.906
4	H	0.379
5	H	0.379

	x	y	z	Total
	0.000	0.000	-2.460	2.460
CHELPG
AIM
ESP

<r²>	52.164
(<r²>)^1/2	7.222

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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